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

C20H18ClN3S2 — CID 133203149

IUPAC1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H18ClN3S2/c1-14(15-6-3-2-4-7-15)23-20(25)24-18-8-5-13-22-19(18)26-17-11-9-16(21)10-12-17/h2-14H,1H3,(H2,23,24,25)
InChIKeyDDDVMWLMYYKEGI-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.93
Rot. Bonds5

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

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea (PubChem CID 133203149) has the molecular formula C20H18ClN3S2 and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
PubChem CID133203149
Molecular FormulaC20H18ClN3S2
Molecular Weight399.97 g/mol
Exact Mass399.06
IUPAC Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H18ClN3S2/c1-14(15-6-3-2-4-7-15)23-20(25)24-18-8-5-13-22-19(18)26-17-11-9-16(21)10-12-17/h2-14H,1H3,(H2,23,24,25)
InChIKeyDDDVMWLMYYKEGI-UHFFFAOYSA-N
XLogP5.93
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.93
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

(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
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-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100563212
1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea
CID 19648711
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
CID 100570355
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570329
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea (CID 133203149) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1cccnc1Sc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea?
The InChIKey is DDDVMWLMYYKEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3S2/c1-14(15-6-3-2-4-7-15)23-20(25)24-18-8-5-13-22-19(18)26-17-11-9-16(21)10-12-17/h2-14H,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea?
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea has a molecular weight of 399.97 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133203149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).