1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea

C21H32N4O3S2 — CID 55350376

IUPAC1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESCc1ccc(C(=O)NNC(=S)NC2CCCCC2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H32N4O3S2/c1-15-8-4-5-9-18(15)22-21(29)24-23-20(26)17-11-10-16(2)19(14-17)30(27,28)25-12-6-3-7-13-25/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKeyDFLQZGNNHKGISM-UHFFFAOYSA-N
MW452.65 g/mol
LogP2.86
Rot. Bonds4

About 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea

1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 55350376) has the molecular formula C21H32N4O3S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
PubChem CID55350376
Molecular FormulaC21H32N4O3S2
Molecular Weight452.65 g/mol
Exact Mass452.19
IUPAC Name1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESCc1ccc(C(=O)NNC(=S)NC2CCCCC2C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H32N4O3S2/c1-15-8-4-5-9-18(15)22-21(29)24-23-20(26)17-11-10-16(2)19(14-17)30(27,28)25-12-6-3-7-13-25/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKeyDFLQZGNNHKGISM-UHFFFAOYSA-N
XLogP2.86
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8747962
1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 11919996
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7126622
4-methyl-3-piperidin-1-ylsulfonyl-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 26251360

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea (CID 55350376) is 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea is Cc1ccc(C(=O)NNC(=S)NC2CCCCC2C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is DFLQZGNNHKGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S2/c1-15-8-4-5-9-18(15)22-21(29)24-23-20(26)17-11-10-16(2)19(14-17)30(27,28)25-12-6-3-7-13-25/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,23,26)(H2,22,24,29).
What are the key properties of 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea?
1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 452.65 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 55350376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).