[5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid

C12H12N2O2S3 — CID 130345222

IUPAC[5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid
SMILESCSc1ccc(Sc2cnc(CNC(=O)O)s2)cc1
InChIInChI=1S/C12H12N2O2S3/c1-17-8-2-4-9(5-3-8)18-11-7-13-10(19-11)6-14-12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyZXJOITMFWUSIJX-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.78
Rot. Bonds5

About [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid

[5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid (PubChem CID 130345222) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid
PubChem CID130345222
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Name[5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid
SMILESCSc1ccc(Sc2cnc(CNC(=O)O)s2)cc1
InChIInChI=1S/C12H12N2O2S3/c1-17-8-2-4-9(5-3-8)18-11-7-13-10(19-11)6-14-12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyZXJOITMFWUSIJX-UHFFFAOYSA-N
XLogP3.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358550
tert-butyl N-[[5-[3-(4-methylphenyl)-4-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358215
N-[5-(4-methylphenyl)sulfanyl-1,3-thiazol-2-yl]acetamide
CID 134938465
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523351
2-[5-[4-(4-methylsulfanylphenyl)phenyl]-1H-imidazol-2-yl]ethylcarbamic acid
CID 68886449
2-ethyl-5-(5-methylsulfanyl-2-phenylphenyl)sulfanyl-1,3-thiazole
CID 159330998
(5-methyl-1,3-thiazol-2-yl)methylurea
CID 103708250
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
4-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 110738921
1,1-diethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 103697870
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
1-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 130678537

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid?
The IUPAC name of [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid (CID 130345222) is [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid is CSc1ccc(Sc2cnc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid?
The InChIKey is ZXJOITMFWUSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c1-17-8-2-4-9(5-3-8)18-11-7-13-10(19-11)6-14-12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16).
What are the key properties of [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid?
[5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid has a molecular weight of 312.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfanylphenyl)sulfanyl-1,3-thiazol-2-yl]methylcarbamic acid is sourced from PubChem (CID 130345222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).