N-[(3-nitrophenyl)carbamothioyl]pentanamide

C12H15N3O3S — CID 4925654

IUPACN-[(3-nitrophenyl)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c1-2-3-7-11(16)14-12(19)13-9-5-4-6-10(8-9)15(17)18/h4-6,8H,2-3,7H2,1H3,(H2,13,14,16,19)
InChIKeyXCCVBCVDYCSGRA-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.60
Rot. Bonds5

About N-[(3-nitrophenyl)carbamothioyl]pentanamide

N-[(3-nitrophenyl)carbamothioyl]pentanamide (PubChem CID 4925654) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[(3-nitrophenyl)carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)carbamothioyl]pentanamide
PubChem CID4925654
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-[(3-nitrophenyl)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c1-2-3-7-11(16)14-12(19)13-9-5-4-6-10(8-9)15(17)18/h4-6,8H,2-3,7H2,1H3,(H2,13,14,16,19)
InChIKeyXCCVBCVDYCSGRA-UHFFFAOYSA-N
XLogP2.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-[(3-nitrophenyl)carbamothioyl]pentanamide?
The IUPAC name of N-[(3-nitrophenyl)carbamothioyl]pentanamide (CID 4925654) is N-[(3-nitrophenyl)carbamothioyl]pentanamide.
What is the SMILES notation for N-[(3-nitrophenyl)carbamothioyl]pentanamide?
The canonical SMILES for N-[(3-nitrophenyl)carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)carbamothioyl]pentanamide?
The InChIKey is XCCVBCVDYCSGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-3-7-11(16)14-12(19)13-9-5-4-6-10(8-9)15(17)18/h4-6,8H,2-3,7H2,1H3,(H2,13,14,16,19).
What are the key properties of N-[(3-nitrophenyl)carbamothioyl]pentanamide?
N-[(3-nitrophenyl)carbamothioyl]pentanamide has a molecular weight of 281.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)carbamothioyl]pentanamide is sourced from PubChem (CID 4925654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).