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

C15H23N3OS3 — CID 8791053

IUPAC1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESCSCCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C15H23N3OS3/c1-10-4-5-12-11(8-10)9-13(22-12)14(19)17-18-15(20)16-6-3-7-21-2/h9-10H,3-8H2,1-2H3,(H,17,19)(H2,16,18,20)/t10-/m0/s1
InChIKeyNDWHBKMPKCBSGH-JTQLQIEISA-N
MW357.57 g/mol
LogP2.73
Rot. Bonds5

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

1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (PubChem CID 8791053) has the molecular formula C15H23N3OS3 and a molecular weight of 357.57 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
PubChem CID8791053
Molecular FormulaC15H23N3OS3
Molecular Weight357.57 g/mol
Exact Mass357.10
IUPAC Name1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESCSCCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C15H23N3OS3/c1-10-4-5-12-11(8-10)9-13(22-12)14(19)17-18-15(20)16-6-3-7-21-2/h9-10H,3-8H2,1-2H3,(H,17,19)(H2,16,18,20)/t10-/m0/s1
InChIKeyNDWHBKMPKCBSGH-JTQLQIEISA-N
XLogP2.73
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8790769
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
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
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103767384
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
(2R)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 104906531
(2S)-4-methylsulfanyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 61153605
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]urea
CID 154853371
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (CID 8791053) is 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is CSCCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The InChIKey is NDWHBKMPKCBSGH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3OS3/c1-10-4-5-12-11(8-10)9-13(22-12)14(19)17-18-15(20)16-6-3-7-21-2/h9-10H,3-8H2,1-2H3,(H,17,19)(H2,16,18,20)/t10-/m0/s1.
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea has a molecular weight of 357.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 8791053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).