2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide

C12H12ClN7O3S — CID 4502180

IUPAC2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClN7O3S/c1-2-5-19-11(16-17-18-19)15-12(24)14-10(21)8-6-7(20(22)23)3-4-9(8)13/h3-4,6H,2,5H2,1H3,(H2,14,15,16,18,21,24)
InChIKeyMWPYGPYWPYVDFC-UHFFFAOYSA-N
MW369.79 g/mol
LogP1.77
Rot. Bonds5

About 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide

2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 4502180) has the molecular formula C12H12ClN7O3S and a molecular weight of 369.79 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID4502180
Molecular FormulaC12H12ClN7O3S
Molecular Weight369.79 g/mol
Exact Mass369.04
IUPAC Name2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H12ClN7O3S/c1-2-5-19-11(16-17-18-19)15-12(24)14-10(21)8-6-7(20(22)23)3-4-9(8)13/h3-4,6H,2,5H2,1H3,(H2,14,15,16,18,21,24)
InChIKeyMWPYGPYWPYVDFC-UHFFFAOYSA-N
XLogP1.77
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 4502180) is 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnnc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is MWPYGPYWPYVDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7O3S/c1-2-5-19-11(16-17-18-19)15-12(24)14-10(21)8-6-7(20(22)23)3-4-9(8)13/h3-4,6H,2,5H2,1H3,(H2,14,15,16,18,21,24).
What are the key properties of 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 369.79 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4502180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).