1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea

C17H19ClN2O2S — CID 19676061

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C17H19ClN2O2S/c1-11(12-7-5-4-6-8-12)19-17(23)20-14-9-13(18)15(21-2)10-16(14)22-3/h4-11H,1-3H3,(H2,19,20,23)
InChIKeyMPNOIECASXLAMF-UHFFFAOYSA-N
MW350.87 g/mol
LogP4.40
Rot. Bonds5

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea

1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea (PubChem CID 19676061) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
PubChem CID19676061
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)NC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C17H19ClN2O2S/c1-11(12-7-5-4-6-8-12)19-17(23)20-14-9-13(18)15(21-2)10-16(14)22-3/h4-11H,1-3H3,(H2,19,20,23)
InChIKeyMPNOIECASXLAMF-UHFFFAOYSA-N
XLogP4.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.40
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

(2R)-2-(5-chloro-2,4-dimethoxyanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 8762076
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(1-phenylethyl)urea
CID 108988820
2-(4-chloro-2,5-dimethoxyanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 9106880
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-(5-chloro-2-methoxyphenyl)-N'-(1-phenylethyl)oxamide
CID 2986502
2-(benzhydrylamino)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24565249
N-(5-chloro-2-methoxyphenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 7378760
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea (CID 19676061) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea is COc1cc(OC)c(NC(=S)NC(C)c2ccccc2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea?
The InChIKey is MPNOIECASXLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-11(12-7-5-4-6-8-12)19-17(23)20-14-9-13(18)15(21-2)10-16(14)22-3/h4-11H,1-3H3,(H2,19,20,23).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea has a molecular weight of 350.87 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 19676061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).