1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

C18H19ClF2N2O3S — CID 2207233

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1OC
InChIInChI=1S/C18H19ClF2N2O3S/c1-24-15-5-3-11(9-16(15)25-2)7-8-22-18(27)23-12-4-6-14(13(19)10-12)26-17(20)21/h3-6,9-10,17H,7-8H2,1-2H3,(H2,22,23,27)
InChIKeyKBDKXYJYUXITGL-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.49
Rot. Bonds8

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 2207233) has the molecular formula C18H19ClF2N2O3S and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID2207233
Molecular FormulaC18H19ClF2N2O3S
Molecular Weight416.88 g/mol
Exact Mass416.08
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1OC
InChIInChI=1S/C18H19ClF2N2O3S/c1-24-15-5-3-11(9-16(15)25-2)7-8-22-18(27)23-12-4-6-14(13(19)10-12)26-17(20)21/h3-6,9-10,17H,7-8H2,1-2H3,(H2,22,23,27)
InChIKeyKBDKXYJYUXITGL-UHFFFAOYSA-N
XLogP4.49
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8600105
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
CID 8600100
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 2207233) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1OC.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is KBDKXYJYUXITGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O3S/c1-24-15-5-3-11(9-16(15)25-2)7-8-22-18(27)23-12-4-6-14(13(19)10-12)26-17(20)21/h3-6,9-10,17H,7-8H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 416.88 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 2207233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).