1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea

C19H23N3OS2 — CID 8001025

IUPAC1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C19H23N3OS2/c1-12-8-13(2)10-15(9-12)20-19(24)22-21-18(23)17-11-14-6-4-3-5-7-16(14)25-17/h8-11H,3-7H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyLKJIAYWUYXEFGU-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.27
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea

1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea (PubChem CID 8001025) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
PubChem CID8001025
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C19H23N3OS2/c1-12-8-13(2)10-15(9-12)20-19(24)22-21-18(23)17-11-14-6-4-3-5-7-16(14)25-17/h8-11H,3-7H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyLKJIAYWUYXEFGU-UHFFFAOYSA-N
XLogP4.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.27
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

1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8684472
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
CID 9149993
methyl 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17376911
ethyl 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269495
1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8726820
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea (CID 8001025) is 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)c2cc3c(s2)CCCCC3)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The InChIKey is LKJIAYWUYXEFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-12-8-13(2)10-15(9-12)20-19(24)22-21-18(23)17-11-14-6-4-3-5-7-16(14)25-17/h8-11H,3-7H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea has a molecular weight of 373.55 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 8001025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).