N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide

C15H17N5O2S — CID 5089948

IUPACN-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)CCc2ccccc2)n[nH]1
InChIInChI=1S/C15H17N5O2S/c1-10-9-12(18-17-10)14(22)19-20-15(23)16-13(21)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,22)(H2,16,20,21,23)
InChIKeyOQQOKZPWGYRTCO-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.99
Rot. Bonds4

About N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide

N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide (PubChem CID 5089948) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
PubChem CID5089948
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)CCc2ccccc2)n[nH]1
InChIInChI=1S/C15H17N5O2S/c1-10-9-12(18-17-10)14(22)19-20-15(23)16-13(21)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,22)(H2,16,20,21,23)
InChIKeyOQQOKZPWGYRTCO-UHFFFAOYSA-N
XLogP0.99
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 5170367
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4504420
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
N-[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamodithioate
CID 135590483
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
5-methyl-N'-[2-(2-phenylphenoxy)acetyl]-1H-pyrazole-3-carbohydrazide
CID 60520861

Frequently Asked Questions

What is the IUPAC name of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide (CID 5089948) is N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide is Cc1cc(C(=O)NNC(=S)NC(=O)CCc2ccccc2)n[nH]1.
What is the InChIKey of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide?
The InChIKey is OQQOKZPWGYRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-10-9-12(18-17-10)14(22)19-20-15(23)16-13(21)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,22)(H2,16,20,21,23).
What are the key properties of N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide?
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide has a molecular weight of 331.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 5089948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).