1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea

C17H18ClFN2O2S — CID 100748089

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(F)c(Cl)c2)ccc1OC
InChIInChI=1S/C17H18ClFN2O2S/c1-3-23-16-8-11(4-7-15(16)22-2)10-20-17(24)21-12-5-6-14(19)13(18)9-12/h4-9H,3,10H2,1-2H3,(H2,20,21,24)
InChIKeyKMQOMFDDBXSGTJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.37
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea (PubChem CID 100748089) has the molecular formula C17H18ClFN2O2S and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
PubChem CID100748089
Molecular FormulaC17H18ClFN2O2S
Molecular Weight368.86 g/mol
Exact Mass368.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(F)c(Cl)c2)ccc1OC
InChIInChI=1S/C17H18ClFN2O2S/c1-3-23-16-8-11(4-7-15(16)22-2)10-20-17(24)21-12-5-6-14(19)13(18)9-12/h4-9H,3,10H2,1-2H3,(H2,20,21,24)
InChIKeyKMQOMFDDBXSGTJ-UHFFFAOYSA-N
XLogP4.37
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.37
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-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668268

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea (CID 100748089) is 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea is CCOc1cc(CNC(=S)Nc2ccc(F)c(Cl)c2)ccc1OC.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea?
The InChIKey is KMQOMFDDBXSGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S/c1-3-23-16-8-11(4-7-15(16)22-2)10-20-17(24)21-12-5-6-14(19)13(18)9-12/h4-9H,3,10H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea has a molecular weight of 368.86 g/mol, XLogP of 4.37, 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-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100748089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).