N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide

C16H11F3N4O2S — CID 172821541

IUPACN-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cnc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F3N4O2S/c1-25-11-4-2-9(3-5-11)14(24)23-15(26)22-10-6-12(16(17,18)19)13(7-20)21-8-10/h2-6,8H,1H3,(H2,22,23,24,26)
InChIKeyUHHZGWADKRVETI-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.11
Rot. Bonds3

About N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide

N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 172821541) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide
PubChem CID172821541
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC NameN-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cnc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F3N4O2S/c1-25-11-4-2-9(3-5-11)14(24)23-15(26)22-10-6-12(16(17,18)19)13(7-20)21-8-10/h2-6,8H,1H3,(H2,22,23,24,26)
InChIKeyUHHZGWADKRVETI-UHFFFAOYSA-N
XLogP3.11
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]naphthalene-1-carboxamide
CID 151019291
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methoxybenzamide
CID 2328696
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-methoxybenzohydrazide
CID 139012336
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
(2S)-3-amino-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxypropanamide
CID 153366038
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636

Frequently Asked Questions

What is the IUPAC name of N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide (CID 172821541) is N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cnc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is UHHZGWADKRVETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c1-25-11-4-2-9(3-5-11)14(24)23-15(26)22-10-6-12(16(17,18)19)13(7-20)21-8-10/h2-6,8H,1H3,(H2,22,23,24,26).
What are the key properties of N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide?
N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 380.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 172821541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).