1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

C23H23ClN2O2S2 — CID 19677496

IUPAC1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H23ClN2O2S2/c1-27-20-12-7-16(15-21(20)28-2)13-14-25-23(29)26-19-5-3-4-6-22(19)30-18-10-8-17(24)9-11-18/h3-12,15H,13-14H2,1-2H3,(H2,25,26,29)
InChIKeyPUNSIZWGBVHJAG-UHFFFAOYSA-N
MW459.04 g/mol
LogP6.04
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 19677496) has the molecular formula C23H23ClN2O2S2 and a molecular weight of 459.04 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID19677496
Molecular FormulaC23H23ClN2O2S2
Molecular Weight459.04 g/mol
Exact Mass458.09
IUPAC Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H23ClN2O2S2/c1-27-20-12-7-16(15-21(20)28-2)13-14-25-23(29)26-19-5-3-4-6-22(19)30-18-10-8-17(24)9-11-18/h3-12,15H,13-14H2,1-2H3,(H2,25,26,29)
InChIKeyPUNSIZWGBVHJAG-UHFFFAOYSA-N
XLogP6.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 56.04
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
CID 19677683
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669221
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8616002
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
CID 19677469
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
N'-(2-carbamoylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506282

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 19677496) is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is PUNSIZWGBVHJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S2/c1-27-20-12-7-16(15-21(20)28-2)13-14-25-23(29)26-19-5-3-4-6-22(19)30-18-10-8-17(24)9-11-18/h3-12,15H,13-14H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 459.04 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19677496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).