1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea

C24H26N2OS — CID 91394537

IUPAC1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea
SMILESCOc1ccc(C)cc1CCNC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N2OS/c1-18-13-14-22(27-2)21(17-18)15-16-25-24(28)26-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17,23H,15-16H2,1-2H3,(H2,25,26,28)
InChIKeyLNSVUXNXQLNZBA-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.80
Rot. Bonds7

About 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea

1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea (PubChem CID 91394537) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea
PubChem CID91394537
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea
SMILESCOc1ccc(C)cc1CCNC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N2OS/c1-18-13-14-22(27-2)21(17-18)15-16-25-24(28)26-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17,23H,15-16H2,1-2H3,(H2,25,26,28)
InChIKeyLNSVUXNXQLNZBA-UHFFFAOYSA-N
XLogP4.80
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.80
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

2-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-phenylacetamide;hydrochloride
CID 119273154
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]urea
CID 111454117
2-(2-chlorophenyl)sulfanyl-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 33105271
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696622
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
N-[2-[2-(2-methoxy-5-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 41309387
1-(1-hydroxy-2,2-dimethylpropyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 22639980
1-[2-(2-chlorophenyl)ethyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 11188130
2-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94684158

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea (CID 91394537) is 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea is COc1ccc(C)cc1CCNC(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea?
The InChIKey is LNSVUXNXQLNZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-18-13-14-22(27-2)21(17-18)15-16-25-24(28)26-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17,23H,15-16H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea?
1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea has a molecular weight of 390.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 91394537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).