[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate

C11H10ClN3OS — CID 65211720

IUPAC[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-15-10(16-9)6-17-11(13)14/h1-5H,6H2,(H3,13,14)
InChIKeyHQKAQDFQTBYVFU-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.12
Rot. Bonds3

About [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate

[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate (PubChem CID 65211720) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate
PubChem CID65211720
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-15-10(16-9)6-17-11(13)14/h1-5H,6H2,(H3,13,14)
InChIKeyHQKAQDFQTBYVFU-UHFFFAOYSA-N
XLogP3.12
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propane-1,2-diol
CID 79682966
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249855
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butan-1-ol
CID 65416210
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyridin-2-amine
CID 43301714
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-ol
CID 115042364
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 17450235
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]acetic acid
CID 119171906
N-[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]phenyl]acetamide
CID 8819518
4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methoxy]benzamide
CID 9356011
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17488528
5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 24591814
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate?
The IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate (CID 65211720) is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate?
The InChIKey is HQKAQDFQTBYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-15-10(16-9)6-17-11(13)14/h1-5H,6H2,(H3,13,14).
What are the key properties of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate?
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate has a molecular weight of 267.74 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 65211720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).