1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea

C20H18ClN3OS2 — CID 100563212

IUPAC1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3OS2/c1-25-18-7-3-2-5-14(18)13-23-20(26)24-17-6-4-12-22-19(17)27-16-10-8-15(21)9-11-16/h2-12H,13H2,1H3,(H2,23,24,26)
InChIKeyJLLAPGYQYZLCBE-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.38
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea (PubChem CID 100563212) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
PubChem CID100563212
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3OS2/c1-25-18-7-3-2-5-14(18)13-23-20(26)24-17-6-4-12-22-19(17)27-16-10-8-15(21)9-11-16/h2-12H,13H2,1H3,(H2,23,24,26)
InChIKeyJLLAPGYQYZLCBE-UHFFFAOYSA-N
XLogP5.38
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.38
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-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea
CID 100562947
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea
CID 100562867
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
CID 133203149
1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570329
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
CID 100570355
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 6546874
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea (CID 100563212) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea is COc1ccccc1CNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The InChIKey is JLLAPGYQYZLCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-25-18-7-3-2-5-14(18)13-23-20(26)24-17-6-4-12-22-19(17)27-16-10-8-15(21)9-11-16/h2-12H,13H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea?
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea has a molecular weight of 415.97 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100563212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).