1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea

C17H27N3OS2 — CID 9149993

IUPAC1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H27N3OS2/c1-12(2)9-10-18-17(22)20-19-16(21)15-11-13-7-5-3-4-6-8-14(13)23-15/h11-12H,3-10H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyOWTHNZKXDTVEMU-UHFFFAOYSA-N
MW353.56 g/mol
LogP3.56
Rot. Bonds4

About 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea

1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea (PubChem CID 9149993) has the molecular formula C17H27N3OS2 and a molecular weight of 353.56 g/mol. Its IUPAC name is 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
PubChem CID9149993
Molecular FormulaC17H27N3OS2
Molecular Weight353.56 g/mol
Exact Mass353.16
IUPAC Name1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H27N3OS2/c1-12(2)9-10-18-17(22)20-19-16(21)15-11-13-7-5-3-4-6-8-14(13)23-15/h11-12H,3-10H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyOWTHNZKXDTVEMU-UHFFFAOYSA-N
XLogP3.56
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 53.56
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

4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8788577
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8001025
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 62665934
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea (CID 9149993) is 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea is CC(C)CCNC(=S)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea?
The InChIKey is OWTHNZKXDTVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS2/c1-12(2)9-10-18-17(22)20-19-16(21)15-11-13-7-5-3-4-6-8-14(13)23-15/h11-12H,3-10H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea?
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea has a molecular weight of 353.56 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9149993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).