1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea

C21H22N2OS2 — CID 9283736

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
SMILESCOc1ccc(CNC(=S)N[C@@H](c2ccc(C)cc2)c2cccs2)cc1
InChIInChI=1S/C21H22N2OS2/c1-15-5-9-17(10-6-15)20(19-4-3-13-26-19)23-21(25)22-14-16-7-11-18(24-2)12-8-16/h3-13,20H,14H2,1-2H3,(H2,22,23,25)/t20-/m0/s1
InChIKeyWQPPDVHYPCJNQA-FQEVSTJZSA-N
MW382.55 g/mol
LogP4.82
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea (PubChem CID 9283736) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
PubChem CID9283736
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
SMILESCOc1ccc(CNC(=S)N[C@@H](c2ccc(C)cc2)c2cccs2)cc1
InChIInChI=1S/C21H22N2OS2/c1-15-5-9-17(10-6-15)20(19-4-3-13-26-19)23-21(25)22-14-16-7-11-18(24-2)12-8-16/h3-13,20H,14H2,1-2H3,(H2,22,23,25)/t20-/m0/s1
InChIKeyWQPPDVHYPCJNQA-FQEVSTJZSA-N
XLogP4.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605
N-[(4-methoxyphenyl)methyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051908
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-propylthiourea
CID 9283722
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867469
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 24519371
1-cyclopropyl-3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283733
(2R)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8769242
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-ylmethyl)thiourea
CID 9096380
3,5-dimethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzamide
CID 17488923
3-(4-methoxyphenyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 8854024
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea (CID 9283736) is 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea is COc1ccc(CNC(=S)N[C@@H](c2ccc(C)cc2)c2cccs2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea?
The InChIKey is WQPPDVHYPCJNQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-15-5-9-17(10-6-15)20(19-4-3-13-26-19)23-21(25)22-14-16-7-11-18(24-2)12-8-16/h3-13,20H,14H2,1-2H3,(H2,22,23,25)/t20-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea has a molecular weight of 382.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea is sourced from PubChem (CID 9283736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).