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

C16H25N3OS2 — CID 9187681

IUPAC1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C16H25N3OS2/c1-3-4-5-8-17-16(21)19-18-15(20)14-10-12-9-11(2)6-7-13(12)22-14/h10-11H,3-9H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyLPKBTTSKLLLTGW-NSHDSACASA-N
MW339.53 g/mol
LogP3.17
Rot. Bonds5

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

1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea (PubChem CID 9187681) has the molecular formula C16H25N3OS2 and a molecular weight of 339.53 g/mol. Its IUPAC name is 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
PubChem CID9187681
Molecular FormulaC16H25N3OS2
Molecular Weight339.53 g/mol
Exact Mass339.14
IUPAC Name1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C16H25N3OS2/c1-3-4-5-8-17-16(21)19-18-15(20)14-10-12-9-11(2)6-7-13(12)22-14/h10-11H,3-9H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyLPKBTTSKLLLTGW-NSHDSACASA-N
XLogP3.17
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8791053
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8790769
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945400
methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
CID 9095142
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103767384
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea
CID 154853371
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 42917643

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea (CID 9187681) is 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2.
What is the InChIKey of 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea?
The InChIKey is LPKBTTSKLLLTGW-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N3OS2/c1-3-4-5-8-17-16(21)19-18-15(20)14-10-12-9-11(2)6-7-13(12)22-14/h10-11H,3-9H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1.
What are the key properties of 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea?
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea has a molecular weight of 339.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9187681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).