N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide

C16H13IN2OS — CID 1380280

IUPACN-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)
InChIKeyRTAQOJNQYGIPJE-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.82
Rot. Bonds3

About N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide

N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 1380280) has the molecular formula C16H13IN2OS and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID1380280
Molecular FormulaC16H13IN2OS
Molecular Weight408.26 g/mol
Exact Mass407.98
IUPAC NameN-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)
InChIKeyRTAQOJNQYGIPJE-UHFFFAOYSA-N
XLogP3.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
CID 1119090
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1394955

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 1380280) is N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(I)cc1.
What is the InChIKey of N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is RTAQOJNQYGIPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21).
What are the key properties of N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 408.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1380280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).