1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea

C20H23ClN2S — CID 8747442

IUPAC1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)[C@@H](C)C1CC1
InChIInChI=1S/C20H23ClN2S/c1-14-18(21)9-6-10-19(14)22-20(24)23(15(2)17-11-12-17)13-16-7-4-3-5-8-16/h3-10,15,17H,11-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyZUVMIGAQJKEDEX-HNNXBMFYSA-N
MW358.94 g/mol
LogP5.65
Rot. Bonds5

About 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea

1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea (PubChem CID 8747442) has the molecular formula C20H23ClN2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
PubChem CID8747442
Molecular FormulaC20H23ClN2S
Molecular Weight358.94 g/mol
Exact Mass358.13
IUPAC Name1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)[C@@H](C)C1CC1
InChIInChI=1S/C20H23ClN2S/c1-14-18(21)9-6-10-19(14)22-20(24)23(15(2)17-11-12-17)13-16-7-4-3-5-8-16/h3-10,15,17H,11-13H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyZUVMIGAQJKEDEX-HNNXBMFYSA-N
XLogP5.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.94
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-(1-cyclopropylethyl)-3-phenylthiourea
CID 14893622
1-benzyl-3-cyclopropyl-1-[(1R)-1-cyclopropylethyl]thiourea
CID 7944237
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8790421
1-benzyl-3-(4-chlorophenyl)-1-(1-cyclopropylethyl)urea
CID 550184
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
N-benzyl-2,4-dichloro-N-[(1S)-1-cyclopropylethyl]-5-methylbenzamide
CID 6990705
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
CID 53206783
N-benzyl-4-chloro-N-[(1S)-1-cyclopropylethyl]benzamide
CID 92643816
1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658715
N-(3-chloro-2-methylphenyl)-2-[[cyclopropyl(phenyl)methyl]amino]acetamide
CID 112806311
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea?
The IUPAC name of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea (CID 8747442) is 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea?
The canonical SMILES for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea is Cc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)[C@@H](C)C1CC1.
What is the InChIKey of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea?
The InChIKey is ZUVMIGAQJKEDEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN2S/c1-14-18(21)9-6-10-19(14)22-20(24)23(15(2)17-11-12-17)13-16-7-4-3-5-8-16/h3-10,15,17H,11-13H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea?
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea has a molecular weight of 358.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea is sourced from PubChem (CID 8747442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).