prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate

C12H15N3OS — CID 11820945

IUPACprop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15N3OS/c1-3-8-17-12(13)15-14-11(16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,13,15)(H,14,16)
InChIKeyZMJQWXGEUCKNIK-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.87
Rot. Bonds4

About prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate

prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate (PubChem CID 11820945) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate
PubChem CID11820945
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Nameprop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate
SMILESC=CCS/C(N)=N/NC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15N3OS/c1-3-8-17-12(13)15-14-11(16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,13,15)(H,14,16)
InChIKeyZMJQWXGEUCKNIK-UHFFFAOYSA-N
XLogP1.87
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

p-Toluohydrazide
CID 77174
Benzoic acid [4-oxo-thiazolidin-(2E)-ylidene]-hydrazide
CID 135759036
4-methyl-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 1425000
methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate
CID 2743643
N-(diaminomethylideneamino)benzamide
CID 262935
N-(4-Oxo-2-thioxo-thiazolidin-3-yl)-benzamide
CID 482274
Saijunmao
CID 43990
N'-[(1E)-(dimethylamino)methylidene]benzohydrazide
CID 6295631
nonyl N-benzamidocarbamodithioate
CID 12948613
[(4-Methylbenzoyl)amino]thiourea
CID 5273436
Methyl 3-(P-toluoyl)-dithiocarbazate
CID 4694540
N-[(E)-[amino(methylsulfanyl)methylene]amino]benzamide
CID 11820940

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate (CID 11820945) is prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate is C=CCS/C(N)=N/NC(=O)c1ccc(C)cc1.
What is the InChIKey of prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate?
The InChIKey is ZMJQWXGEUCKNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-8-17-12(13)15-14-11(16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,13,15)(H,14,16).
What are the key properties of prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate?
prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate has a molecular weight of 249.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate is sourced from PubChem (CID 11820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).