N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C27H38N4O2S — CID 25196550

IUPACN-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCN(CCN(C)C(=S)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H38N4O2S/c1-29(12-13-30(2)27(34)28-21-6-7-21)26(32)20-5-9-25-23(17-20)22-16-19(4-8-24(22)31(25)3)18-10-14-33-15-11-18/h5,9,17-19,21H,4,6-8,10-16H2,1-3H3,(H,28,34)
InChIKeyIWQGWTNNIYKSGG-UHFFFAOYSA-N
MW482.69 g/mol
LogP3.75
Rot. Bonds6

About N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196550) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196550
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC NameN-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCN(CCN(C)C(=S)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H38N4O2S/c1-29(12-13-30(2)27(34)28-21-6-7-21)26(32)20-5-9-25-23(17-20)22-16-19(4-8-24(22)31(25)3)18-10-14-33-15-11-18/h5,9,17-19,21H,4,6-8,10-16H2,1-3H3,(H,28,34)
InChIKeyIWQGWTNNIYKSGG-UHFFFAOYSA-N
XLogP3.75
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196664
N-[4-(cyclopropylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196773
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 161292285
N-[2-(cyclopropylamino)-2-oxoethyl]-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196554
N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25197005
[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 67249815
(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195562
N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 25195564
N-[2-[cyano(methyl)amino]-2-oxoethyl]-N-ethyl-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25197002
N-ethyl-N-[4-(2-hydroxyethylamino)-4-oxobutyl]-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 67252003
(6R)-N-[(3S)-6-(ethylamino)-1-hydroxy-6-oxohexan-3-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 143766400
N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 159296235

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196550) is N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CN(CCN(C)C(=S)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1.
What is the InChIKey of N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is IWQGWTNNIYKSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-29(12-13-30(2)27(34)28-21-6-7-21)26(32)20-5-9-25-23(17-20)22-16-19(4-8-24(22)31(25)3)18-10-14-33-15-11-18/h5,9,17-19,21H,4,6-8,10-16H2,1-3H3,(H,28,34).
What are the key properties of N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 482.69 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).