(E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide

C15H14ClN5O2S — CID 2207202

IUPAC(E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)n[nH]1
InChIInChI=1S/C15H14ClN5O2S/c1-9-8-12(19-18-9)14(23)20-21-15(24)17-13(22)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,18,19)(H,20,23)(H2,17,21,22,24)/b7-6+
InChIKeyJJWPYPQVFPQHBU-VOTSOKGWSA-N
MW363.83 g/mol
LogP1.72
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 2207202) has the molecular formula C15H14ClN5O2S and a molecular weight of 363.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide
PubChem CID2207202
Molecular FormulaC15H14ClN5O2S
Molecular Weight363.83 g/mol
Exact Mass363.06
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)n[nH]1
InChIInChI=1S/C15H14ClN5O2S/c1-9-8-12(19-18-9)14(23)20-21-15(24)17-13(22)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,18,19)(H,20,23)(H2,17,21,22,24)/b7-6+
InChIKeyJJWPYPQVFPQHBU-VOTSOKGWSA-N
XLogP1.72
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide (CID 2207202) is (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide is Cc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)n[nH]1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is JJWPYPQVFPQHBU-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14ClN5O2S/c1-9-8-12(19-18-9)14(23)20-21-15(24)17-13(22)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,18,19)(H,20,23)(H2,17,21,22,24)/b7-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 363.83 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 2207202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).