O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate

C15H13ClN2OS — CID 88726882

IUPACO-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate
SMILESNC(=NC(=S)OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C15H13ClN2OS/c16-13-9-5-4-8-12(13)14(17)18-15(20)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,20)
InChIKeyBCQAPNQQHRYNAG-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.55
Rot. Bonds3

About O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate

O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate (PubChem CID 88726882) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate.

Molecular Properties

Compound NameO-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate
PubChem CID88726882
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC NameO-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate
SMILESNC(=NC(=S)OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C15H13ClN2OS/c16-13-9-5-4-8-12(13)14(17)18-15(20)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,20)
InChIKeyBCQAPNQQHRYNAG-UHFFFAOYSA-N
XLogP3.55
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
O-benzyl chloromethanethioate
CID 15014336
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
CID 91318831
2-[2-(3-chloro-2-phenylmethoxyphenyl)phenyl]benzamide
CID 69309565
2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706
O-benzyl N-aminocarbamothioate
CID 54554304
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
2-chlorobenzenecarbothioamide
CID 139147259
bis(2-chloro-N'-hydroxybenzenecarboximidamide);dihydrate
CID 139071341
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate?
The IUPAC name of O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate (CID 88726882) is O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate.
What is the SMILES notation for O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate?
The canonical SMILES for O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate is NC(=NC(=S)OCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate?
The InChIKey is BCQAPNQQHRYNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-13-9-5-4-8-12(13)14(17)18-15(20)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,20).
What are the key properties of O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate?
O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate has a molecular weight of 304.80 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate is sourced from PubChem (CID 88726882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).