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

C19H23N3OS2 — CID 27520361

IUPAC1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
SMILESC[C@H](NC(=S)NNC(=O)c1cc2c(s1)CCCCC2)c1ccccc1
InChIInChI=1S/C19H23N3OS2/c1-13(14-8-4-2-5-9-14)20-19(24)22-21-18(23)17-12-15-10-6-3-7-11-16(15)25-17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,21,23)(H2,20,22,24)/t13-/m0/s1
InChIKeyFKAOYISZFYQXNA-ZDUSSCGKSA-N
MW373.55 g/mol
LogP3.89
Rot. Bonds3

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

1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea (PubChem CID 27520361) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
PubChem CID27520361
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
SMILESC[C@H](NC(=S)NNC(=O)c1cc2c(s1)CCCCC2)c1ccccc1
InChIInChI=1S/C19H23N3OS2/c1-13(14-8-4-2-5-9-14)20-19(24)22-21-18(23)17-12-15-10-6-3-7-11-16(15)25-17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,21,23)(H2,20,22,24)/t13-/m0/s1
InChIKeyFKAOYISZFYQXNA-ZDUSSCGKSA-N
XLogP3.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.89
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-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7899677
N-[(1R)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40551890
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
CID 9149993
N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 78804573
N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114300255
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119050725
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8001025

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea (CID 27520361) is 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea is C[C@H](NC(=S)NNC(=O)c1cc2c(s1)CCCCC2)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The InChIKey is FKAOYISZFYQXNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-13(14-8-4-2-5-9-14)20-19(24)22-21-18(23)17-12-15-10-6-3-7-11-16(15)25-17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,21,23)(H2,20,22,24)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea has a molecular weight of 373.55 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 27520361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).