3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea

C19H25ClN2OS — CID 4615280

IUPAC3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(CCC(C)C)C(C)c1ccco1
InChIInChI=1S/C19H25ClN2OS/c1-13(2)9-10-22(15(4)18-6-5-11-23-18)19(24)21-17-12-16(20)8-7-14(17)3/h5-8,11-13,15H,9-10H2,1-4H3,(H,21,24)
InChIKeyWSKDKVBXTNDMRR-UHFFFAOYSA-N
MW364.94 g/mol
LogP6.05
Rot. Bonds6

About 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea

3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea (PubChem CID 4615280) has the molecular formula C19H25ClN2OS and a molecular weight of 364.94 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea
PubChem CID4615280
Molecular FormulaC19H25ClN2OS
Molecular Weight364.94 g/mol
Exact Mass364.14
IUPAC Name3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(CCC(C)C)C(C)c1ccco1
InChIInChI=1S/C19H25ClN2OS/c1-13(2)9-10-22(15(4)18-6-5-11-23-18)19(24)21-17-12-16(20)8-7-14(17)3/h5-8,11-13,15H,9-10H2,1-4H3,(H,21,24)
InChIKeyWSKDKVBXTNDMRR-UHFFFAOYSA-N
XLogP6.05
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.94
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)thiourea
CID 3681007
1-(5-chloro-2-methylphenyl)-3-(furan-2-yl)urea
CID 108868402
1-[2-(dimethylamino)ethyl]-3-(2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]thiourea
CID 4217771
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 5102020
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
N-(4-chloro-2-methylphenyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8919166
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 35563379
N-(5-chloro-2-methylphenyl)-2-(5-methylhexylamino)acetamide
CID 115325803
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
N-(5-chloro-2-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311775
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea (CID 4615280) is 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea is Cc1ccc(Cl)cc1NC(=S)N(CCC(C)C)C(C)c1ccco1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea?
The InChIKey is WSKDKVBXTNDMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2OS/c1-13(2)9-10-22(15(4)18-6-5-11-23-18)19(24)21-17-12-16(20)8-7-14(17)3/h5-8,11-13,15H,9-10H2,1-4H3,(H,21,24).
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea?
3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea has a molecular weight of 364.94 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea is sourced from PubChem (CID 4615280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).