N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide

C18H16F3IN2O2S — CID 4317523

IUPACN-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3IN2O2S/c1-2-9-26-13-6-3-11(4-7-13)16(25)24-17(27)23-15-8-5-12(22)10-14(15)18(19,20)21/h3-8,10H,2,9H2,1H3,(H2,23,24,25,27)
InChIKeyVJVUDBUBORZHKI-UHFFFAOYSA-N
MW508.30 g/mol
LogP5.23
Rot. Bonds5

About N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 4317523) has the molecular formula C18H16F3IN2O2S and a molecular weight of 508.30 g/mol. Its IUPAC name is N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID4317523
Molecular FormulaC18H16F3IN2O2S
Molecular Weight508.30 g/mol
Exact Mass507.99
IUPAC NameN-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3IN2O2S/c1-2-9-26-13-6-3-11(4-7-13)16(25)24-17(27)23-15-8-5-12(22)10-14(15)18(19,20)21/h3-8,10H,2,9H2,1H3,(H2,23,24,25,27)
InChIKeyVJVUDBUBORZHKI-UHFFFAOYSA-N
XLogP5.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.30
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
CID 3657897
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide
CID 3875364
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 17100277
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-(methylcarbamothioyl)-4-propoxybenzamide
CID 3665751

Frequently Asked Questions

What is the IUPAC name of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 4317523) is N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is VJVUDBUBORZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN2O2S/c1-2-9-26-13-6-3-11(4-7-13)16(25)24-17(27)23-15-8-5-12(22)10-14(15)18(19,20)21/h3-8,10H,2,9H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide?
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 508.30 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 4317523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).