1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

C16H19N3OS2 — CID 843721

IUPAC1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCC(C)c1cc(C(=O)NNC(=S)NCc2ccccc2)cs1
InChIInChI=1S/C16H19N3OS2/c1-11(2)14-8-13(10-22-14)15(20)18-19-16(21)17-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyKNFIUNHYERHLIX-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.18
Rot. Bonds4

About 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (PubChem CID 843721) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
PubChem CID843721
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCC(C)c1cc(C(=O)NNC(=S)NCc2ccccc2)cs1
InChIInChI=1S/C16H19N3OS2/c1-11(2)14-8-13(10-22-14)15(20)18-19-16(21)17-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyKNFIUNHYERHLIX-UHFFFAOYSA-N
XLogP3.18
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.18
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-cyclohexyl-2-(2-thienylcarbonyl)-1-hydrazinecarbothioamide
CID 727045
N-cyclohexyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843013
5-Ethyl-3-thiophenecarboxylic acid 2-[(cyclohexylamino)thioxomethyl]hydrazide
CID 843031
N-cyclohexyl-2-[(3-methyl-2-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231792
1-Cyclohexyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
CID 978025
N-[benzyl(methyl)carbamothioyl]thiophene-2-carboxamide
CID 833546
N-cyclohexyl-2-[(5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231795
N-[[(2-methylbenzoyl)amino]carbamothioyl]thiophene-2-carboxamide
CID 4316178
N-(1-phenylethylcarbamothioyl)thiophene-2-carboxamide
CID 4343285
N-propyl-2-(2-thienylcarbonyl)-1-hydrazinecarbothioamide
CID 4419281
N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide
CID 5158617
1-Cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 24687591

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (CID 843721) is 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is CC(C)c1cc(C(=O)NNC(=S)NCc2ccccc2)cs1.
What is the InChIKey of 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is KNFIUNHYERHLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-11(2)14-8-13(10-22-14)15(20)18-19-16(21)17-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 333.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 843721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).