1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea

C17H20ClN3S — CID 3546716

IUPAC1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(N(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H20ClN3S/c1-12-4-9-16(15(18)10-12)20-17(22)19-11-13-5-7-14(8-6-13)21(2)3/h4-10H,11H2,1-3H3,(H2,19,20,22)
InChIKeyFZXNIHNMOMCPOQ-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.20
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea (PubChem CID 3546716) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
PubChem CID3546716
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(N(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H20ClN3S/c1-12-4-9-16(15(18)10-12)20-17(22)19-11-13-5-7-14(8-6-13)21(2)3/h4-10H,11H2,1-3H3,(H2,19,20,22)
InChIKeyFZXNIHNMOMCPOQ-UHFFFAOYSA-N
XLogP4.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
CID 3875976
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
1-(4-bromo-2-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 19686609
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea (CID 3546716) is 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(N(C)C)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
The InChIKey is FZXNIHNMOMCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-12-4-9-16(15(18)10-12)20-17(22)19-11-13-5-7-14(8-6-13)21(2)3/h4-10H,11H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea?
1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea has a molecular weight of 333.89 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[[4-(dimethylamino)phenyl]methyl]thiourea is sourced from PubChem (CID 3546716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).