(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide

C10H11IN4OS — CID 95240425

IUPAC(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
SMILESC/C(=N\NC(N)=S)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C10H11IN4OS/c1-6(14-15-10(12)17)9(16)13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H,13,16)(H3,12,15,17)/b14-6+
InChIKeyPMCFKSXRDGHTBG-MKMNVTDBSA-N
MW362.20 g/mol
LogP1.44
Rot. Bonds3

About (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide

(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide (PubChem CID 95240425) has the molecular formula C10H11IN4OS and a molecular weight of 362.20 g/mol. Its IUPAC name is (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
PubChem CID95240425
Molecular FormulaC10H11IN4OS
Molecular Weight362.20 g/mol
Exact Mass361.97
IUPAC Name(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
SMILESC/C(=N\NC(N)=S)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C10H11IN4OS/c1-6(14-15-10(12)17)9(16)13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H,13,16)(H3,12,15,17)/b14-6+
InChIKeyPMCFKSXRDGHTBG-MKMNVTDBSA-N
XLogP1.44
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanethioamide
CID 50742046
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
N-(4-iodophenyl)acetamide
CID 12147
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
[(E)-3-oxobutan-2-ylideneamino]thiourea
CID 12861991
N-(4-carbamoylphenyl)-N'-(4-iodophenyl)oxamide
CID 108530450
[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
CID 95240430
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
CID 6812829
dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate
CID 3004280
N-[4-(4-iodobenzoyl)phenyl]acetamide
CID 43337938
(Z,2Z)-N-(4-acetylphenyl)-2-(carbamothioylhydrazinylidene)-4-oxo-6-phenylhex-5-enamide
CID 98558653

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide?
The IUPAC name of (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide (CID 95240425) is (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide.
What is the SMILES notation for (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide?
The canonical SMILES for (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide is C/C(=N\NC(N)=S)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide?
The InChIKey is PMCFKSXRDGHTBG-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H11IN4OS/c1-6(14-15-10(12)17)9(16)13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H,13,16)(H3,12,15,17)/b14-6+.
What are the key properties of (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide?
(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide has a molecular weight of 362.20 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 95240425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).