1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea

C19H23ClN2O2S — CID 100668268

IUPAC1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2ccc(C)c(Cl)c2)ccc1OC(C)C
InChIInChI=1S/C19H23ClN2O2S/c1-12(2)24-17-8-6-14(9-18(17)23-4)11-21-19(25)22-15-7-5-13(3)16(20)10-15/h5-10,12H,11H2,1-4H3,(H2,21,22,25)
InChIKeyZKQXTGVDTOFMKZ-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.93
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 100668268) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID100668268
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2ccc(C)c(Cl)c2)ccc1OC(C)C
InChIInChI=1S/C19H23ClN2O2S/c1-12(2)24-17-8-6-14(9-18(17)23-4)11-21-19(25)22-15-7-5-13(3)16(20)10-15/h5-10,12H,11H2,1-4H3,(H2,21,22,25)
InChIKeyZKQXTGVDTOFMKZ-UHFFFAOYSA-N
XLogP4.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.93
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-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
CID 100668845
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100668764
N'-(3-chloro-4-methylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]oxamide
CID 108985903
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
2-chloro-4-(methanesulfonamido)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]benzamide
CID 92680149
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea (CID 100668268) is 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea is COc1cc(CNC(=S)Nc2ccc(C)c(Cl)c2)ccc1OC(C)C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is ZKQXTGVDTOFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-12(2)24-17-8-6-14(9-18(17)23-4)11-21-19(25)22-15-7-5-13(3)16(20)10-15/h5-10,12H,11H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 378.93 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 100668268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).