1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea

C18H21N5OS — CID 78364812

IUPAC1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea
SMILESCc1ccc(C2CC(C(=O)NNC(=S)Nc3ccccc3)NN2)cc1
InChIInChI=1S/C18H21N5OS/c1-12-7-9-13(10-8-12)15-11-16(21-20-15)17(24)22-23-18(25)19-14-5-3-2-4-6-14/h2-10,15-16,20-21H,11H2,1H3,(H,22,24)(H2,19,23,25)
InChIKeyZKNNNUFTUUNQQN-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.92
Rot. Bonds3

About 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea

1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea (PubChem CID 78364812) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea
PubChem CID78364812
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea
SMILESCc1ccc(C2CC(C(=O)NNC(=S)Nc3ccccc3)NN2)cc1
InChIInChI=1S/C18H21N5OS/c1-12-7-9-13(10-8-12)15-11-16(21-20-15)17(24)22-23-18(25)19-14-5-3-2-4-6-14/h2-10,15-16,20-21H,11H2,1H3,(H,22,24)(H2,19,23,25)
InChIKeyZKNNNUFTUUNQQN-UHFFFAOYSA-N
XLogP1.92
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.92
H-Bond Donors ≤ 55
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-(3,5-dimethylphenyl)-5-(4-methylphenyl)pyrazolidine-3-carboxamide
CID 75605659
methyl 4-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 74486868
1-(3-methylphenyl)-3-[[(1S,2S)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
CID 843482
methyl 5-(4-methylphenyl)pyrazolidine-3-carboxylate
CID 71651121
N-(3-fluorophenyl)-5-phenylpyrazolidine-3-carboxamide
CID 74713535
N'-(2-methylfuran-3-carbonyl)-5-phenylpyrazolidine-3-carbohydrazide
CID 84865540
1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea
CID 52991456
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
N-(3-acetylphenyl)-5-phenylpyrazolidine-3-carboxamide
CID 84865436
5-(4-methylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-3-carboxamide
CID 74459525
N'-[2-(2,6-dimethylphenoxy)acetyl]-5-phenylpyrazolidine-3-carbohydrazide
CID 84865575
N-ethyl-5-phenylpyrazolidine-3-carboxamide
CID 73487890

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea (CID 78364812) is 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea is Cc1ccc(C2CC(C(=O)NNC(=S)Nc3ccccc3)NN2)cc1.
What is the InChIKey of 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea?
The InChIKey is ZKNNNUFTUUNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-7-9-13(10-8-12)15-11-16(21-20-15)17(24)22-23-18(25)19-14-5-3-2-4-6-14/h2-10,15-16,20-21H,11H2,1H3,(H,22,24)(H2,19,23,25).
What are the key properties of 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea?
1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea has a molecular weight of 355.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 78364812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).