N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide

C9H9ClN3O3S- — CID 163156278

IUPACN-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cc(N([O-])O)ccc1Cl
InChIInChI=1S/C9H9ClN3O3S/c1-5(14)11-9(17)12-8-4-6(13(15)16)2-3-7(8)10/h2-4,15H,1H3,(H2,11,12,14,17)/q-1
InChIKeyBTMVCBGSTIHOIB-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.87
Rot. Bonds2

About N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide

N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide (PubChem CID 163156278) has the molecular formula C9H9ClN3O3S- and a molecular weight of 274.71 g/mol. Its IUPAC name is N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide
PubChem CID163156278
Molecular FormulaC9H9ClN3O3S-
Molecular Weight274.71 g/mol
Exact Mass274.01
IUPAC NameN-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cc(N([O-])O)ccc1Cl
InChIInChI=1S/C9H9ClN3O3S/c1-5(14)11-9(17)12-8-4-6(13(15)16)2-3-7(8)10/h2-4,15H,1H3,(H2,11,12,14,17)/q-1
InChIKeyBTMVCBGSTIHOIB-UHFFFAOYSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide (CID 163156278) is N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1cc(N([O-])O)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide?
The InChIKey is BTMVCBGSTIHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN3O3S/c1-5(14)11-9(17)12-8-4-6(13(15)16)2-3-7(8)10/h2-4,15H,1H3,(H2,11,12,14,17)/q-1.
What are the key properties of N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide?
N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide has a molecular weight of 274.71 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[hydroxy(oxido)amino]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 163156278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).