1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea

C16H17ClN2O2S — CID 87997315

IUPAC1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(Cc2ccc(Cl)cc2)C(N)=S)ccc1O
InChIInChI=1S/C16H17ClN2O2S/c1-21-15-8-12(4-7-14(15)20)10-19(16(18)22)9-11-2-5-13(17)6-3-11/h2-8,20H,9-10H2,1H3,(H2,18,22)
InChIKeyQBKPORZSMRYSMJ-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.30
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea

1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (PubChem CID 87997315) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
PubChem CID87997315
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(Cc2ccc(Cl)cc2)C(N)=S)ccc1O
InChIInChI=1S/C16H17ClN2O2S/c1-21-15-8-12(4-7-14(15)20)10-19(16(18)22)9-11-2-5-13(17)6-3-11/h2-8,20H,9-10H2,1H3,(H2,18,22)
InChIKeyQBKPORZSMRYSMJ-UHFFFAOYSA-N
XLogP3.30
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.30
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

4-[(4-chlorophenyl)methyl]-2-methoxyphenol
CID 174578571
4-(aminomethyl)-2-methoxyphenol;hydrobromide
CID 68756614
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
5-chloro-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylfuran-2-carboxamide
CID 103800995
4-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbenzamide
CID 60963073
2-chloro-N-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 166424223
3-(5-chloro-2-methoxyphenyl)-1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 60620419
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-(fluoromethyl)-2-methoxyphenol
CID 84650348
4-(iodomethyl)-2-methoxyphenol
CID 15255516
2-methoxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]phenol
CID 79311898
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (CID 87997315) is 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is COc1cc(CN(Cc2ccc(Cl)cc2)C(N)=S)ccc1O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The InChIKey is QBKPORZSMRYSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-21-15-8-12(4-7-14(15)20)10-19(16(18)22)9-11-2-5-13(17)6-3-11/h2-8,20H,9-10H2,1H3,(H2,18,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea has a molecular weight of 336.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 87997315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).