2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide

C18H16IN3O2S — CID 4932651

IUPAC2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C18H16IN3O2S/c1-2-11-20-16(23)13-8-4-6-10-15(13)21-18(25)22-17(24)12-7-3-5-9-14(12)19/h2-10H,1,11H2,(H,20,23)(H2,21,22,24,25)
InChIKeyVNIBAECMLARBAD-UHFFFAOYSA-N
MW465.32 g/mol
LogP3.33
Rot. Bonds5

About 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide

2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide (PubChem CID 4932651) has the molecular formula C18H16IN3O2S and a molecular weight of 465.32 g/mol. Its IUPAC name is 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
PubChem CID4932651
Molecular FormulaC18H16IN3O2S
Molecular Weight465.32 g/mol
Exact Mass465.00
IUPAC Name2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C18H16IN3O2S/c1-2-11-20-16(23)13-8-4-6-10-15(13)21-18(25)22-17(24)12-7-3-5-9-14(12)19/h2-10H,1,11H2,(H,20,23)(H2,21,22,24,25)
InChIKeyVNIBAECMLARBAD-UHFFFAOYSA-N
XLogP3.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4926903
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 2174448
2-[(2-phenylacetyl)amino]-N-prop-2-enylbenzamide
CID 3915249
2-[(2-methylsulfanylbenzoyl)amino]-N-prop-2-enylbenzamide
CID 2228039
2,3-dichloro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 24529652
2-(butanoylamino)-N-prop-2-enylbenzamide
CID 4932304
4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 4932263

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide (CID 4932651) is 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1I.
What is the InChIKey of 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
The InChIKey is VNIBAECMLARBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O2S/c1-2-11-20-16(23)13-8-4-6-10-15(13)21-18(25)22-17(24)12-7-3-5-9-14(12)19/h2-10H,1,11H2,(H,20,23)(H2,21,22,24,25).
What are the key properties of 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide?
2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide has a molecular weight of 465.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 4932651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).