1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea

C18H21N3OS2 — CID 9160587

IUPAC1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C18H21N3OS2/c1-2-3-5-14-7-9-15(10-8-14)19-18(23)21-20-17(22)12-11-16-6-4-13-24-16/h4,6-13H,2-3,5H2,1H3,(H,20,22)(H2,19,21,23)/b12-11+
InChIKeyFRFQYFLDWORPEH-VAWYXSNFSA-N
MW359.52 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea

1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea (PubChem CID 9160587) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
PubChem CID9160587
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C18H21N3OS2/c1-2-3-5-14-7-9-15(10-8-14)19-18(23)21-20-17(22)12-11-16-6-4-13-24-16/h4,6-13H,2-3,5H2,1H3,(H,20,22)(H2,19,21,23)/b12-11+
InChIKeyFRFQYFLDWORPEH-VAWYXSNFSA-N
XLogP4.12
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N-[4-(2-hydroxyethyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 110902147
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
(E)-N-(4-heptoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235244
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea (CID 9160587) is 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
The InChIKey is FRFQYFLDWORPEH-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-2-3-5-14-7-9-15(10-8-14)19-18(23)21-20-17(22)12-11-16-6-4-13-24-16/h4,6-13H,2-3,5H2,1H3,(H,20,22)(H2,19,21,23)/b12-11+.
What are the key properties of 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea has a molecular weight of 359.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9160587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).