1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea

C18H21ClN2OS — CID 823221

IUPAC1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea
SMILESCC(C)COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2OS/c1-13(2)12-22-17-9-8-14(10-16(17)19)11-20-18(23)21-15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H2,20,21,23)
InChIKeyZZVUMPFJBBQVDQ-UHFFFAOYSA-N
MW348.90 g/mol
LogP4.86
Rot. Bonds6

About 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea

1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea (PubChem CID 823221) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea
PubChem CID823221
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea
SMILESCC(C)COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2OS/c1-13(2)12-22-17-9-8-14(10-16(17)19)11-20-18(23)21-15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H2,20,21,23)
InChIKeyZZVUMPFJBBQVDQ-UHFFFAOYSA-N
XLogP4.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.86
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

1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea
CID 3754308
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[2-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 17074218
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
2-chloro-1-(2-methylpropoxy)-4-phenylmethoxybenzene
CID 50888745
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 4601846
2-[4-(anilinomethyl)-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 4593347
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea (CID 823221) is 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea is CC(C)COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea?
The InChIKey is ZZVUMPFJBBQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-13(2)12-22-17-9-8-14(10-16(17)19)11-20-18(23)21-15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea?
1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea has a molecular weight of 348.90 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea is sourced from PubChem (CID 823221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).