1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea

C14H19N3OS2 — CID 24687591

IUPAC1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESCC1CCc2sc(C(=O)NNC(=S)NC3CC3)cc2C1
InChIInChI=1S/C14H19N3OS2/c1-8-2-5-11-9(6-8)7-12(20-11)13(18)16-17-14(19)15-10-3-4-10/h7-8,10H,2-6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyNBOUTRKOXGIXKZ-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.14
Rot. Bonds2

About 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea

1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea (PubChem CID 24687591) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea
PubChem CID24687591
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESCC1CCc2sc(C(=O)NNC(=S)NC3CC3)cc2C1
InChIInChI=1S/C14H19N3OS2/c1-8-2-5-11-9(6-8)7-12(20-11)13(18)16-17-14(19)15-10-3-4-10/h7-8,10H,2-6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyNBOUTRKOXGIXKZ-UHFFFAOYSA-N
XLogP2.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-cyclohexyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843013
5-Ethyl-3-thiophenecarboxylic acid 2-[(cyclohexylamino)thioxomethyl]hydrazide
CID 843031
N-cyclohexyl-2-[(3-methyl-2-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231792
N-cyclohexyl-2-[(5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231795
1-[(5-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 16554084
1-Benzyl-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 843655
N-benzyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843721
1-Benzyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea
CID 843834
N-ethyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1767171
1-(1-Benzothiophene-3-carbonylamino)-3-(2-methylpropyl)thiourea
CID 1767414
N-isobutyl-2-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)hydrazinecarbothioamide
CID 1767845
N-butyl-2-[(5-ethyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 4129448

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea (CID 24687591) is 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea is CC1CCc2sc(C(=O)NNC(=S)NC3CC3)cc2C1.
What is the InChIKey of 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea?
The InChIKey is NBOUTRKOXGIXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-8-2-5-11-9(6-8)7-12(20-11)13(18)16-17-14(19)15-10-3-4-10/h7-8,10H,2-6H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea?
1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea has a molecular weight of 309.46 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 24687591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).