1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea

C19H26N2OS — CID 9234141

IUPAC1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
SMILESCCCCc1ccc(NC(=S)N[C@@H](C)CCc2ccco2)cc1
InChIInChI=1S/C19H26N2OS/c1-3-4-6-16-9-11-17(12-10-16)21-19(23)20-15(2)8-13-18-7-5-14-22-18/h5,7,9-12,14-15H,3-4,6,8,13H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyCIJRDJXNAVIVHW-HNNXBMFYSA-N
MW330.50 g/mol
LogP4.93
Rot. Bonds8

About 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea

1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea (PubChem CID 9234141) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
PubChem CID9234141
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
SMILESCCCCc1ccc(NC(=S)N[C@@H](C)CCc2ccco2)cc1
InChIInChI=1S/C19H26N2OS/c1-3-4-6-16-9-11-17(12-10-16)21-19(23)20-15(2)8-13-18-7-5-14-22-18/h5,7,9-12,14-15H,3-4,6,8,13H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyCIJRDJXNAVIVHW-HNNXBMFYSA-N
XLogP4.93
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-(furan-2-yl)butan-2-yl]-3-(3-methylphenyl)thiourea
CID 9233877
N-[4-(furan-2-yl)butan-2-yl]-4-propylaniline
CID 43478896
N-(4-ethylphenyl)-2-[2-[4-(furan-2-yl)butan-2-ylamino]-2-oxoethyl]sulfinylacetamide
CID 655436
1-(2,5-dimethylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234062
N-butyl-4-(furan-2-yl)butan-2-amine
CID 43182419
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
1-(4-butylphenyl)-N-[2-(furan-2-yl)ethyl]ethanamine
CID 43515376
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234168
2-(4-acetamidophenyl)sulfanyl-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
CID 25401477
N-[4-(furan-2-yl)butan-2-yl]-2-(methylamino)acetamide
CID 61249906
N-[(2R)-4-(furan-2-yl)butan-2-yl]-3-methylbutanamide
CID 94153264

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea (CID 9234141) is 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea is CCCCc1ccc(NC(=S)N[C@@H](C)CCc2ccco2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
The InChIKey is CIJRDJXNAVIVHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-3-4-6-16-9-11-17(12-10-16)21-19(23)20-15(2)8-13-18-7-5-14-22-18/h5,7,9-12,14-15H,3-4,6,8,13H2,1-2H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea has a molecular weight of 330.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea is sourced from PubChem (CID 9234141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).