1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea

C12H12ClFN4S3 — CID 59580440

IUPAC1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea
SMILESCSCCNC(=S)Nc1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C12H12ClFN4S3/c1-20-3-2-16-12(19)18-11-9(13)17-10(21-11)7-4-8(14)6-15-5-7/h4-6H,2-3H2,1H3,(H2,16,18,19)
InChIKeyXUPSRNJLJJGWMQ-UHFFFAOYSA-N
MW362.91 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea

1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea (PubChem CID 59580440) has the molecular formula C12H12ClFN4S3 and a molecular weight of 362.91 g/mol. Its IUPAC name is 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea
PubChem CID59580440
Molecular FormulaC12H12ClFN4S3
Molecular Weight362.91 g/mol
Exact Mass361.99
IUPAC Name1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea
SMILESCSCCNC(=S)Nc1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C12H12ClFN4S3/c1-20-3-2-16-12(19)18-11-9(13)17-10(21-11)7-4-8(14)6-15-5-7/h4-6H,2-3H2,1H3,(H2,16,18,19)
InChIKeyXUPSRNJLJJGWMQ-UHFFFAOYSA-N
XLogP3.65
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea?
The IUPAC name of 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea (CID 59580440) is 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea?
The canonical SMILES for 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea is CSCCNC(=S)Nc1sc(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea?
The InChIKey is XUPSRNJLJJGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S3/c1-20-3-2-16-12(19)18-11-9(13)17-10(21-11)7-4-8(14)6-15-5-7/h4-6H,2-3H2,1H3,(H2,16,18,19).
What are the key properties of 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea?
1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea has a molecular weight of 362.91 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-(2-methylsulfanylethyl)thiourea is sourced from PubChem (CID 59580440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).