N-[(3-cyanophenyl)carbamothioyl]hexanamide

C14H17N3OS — CID 4954024

IUPACN-[(3-cyanophenyl)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3OS/c1-2-3-4-8-13(18)17-14(19)16-12-7-5-6-11(9-12)10-15/h5-7,9H,2-4,8H2,1H3,(H2,16,17,18,19)
InChIKeyIFJXMDVDPZOCCZ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.95
Rot. Bonds5

About N-[(3-cyanophenyl)carbamothioyl]hexanamide

N-[(3-cyanophenyl)carbamothioyl]hexanamide (PubChem CID 4954024) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-[(3-cyanophenyl)carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)carbamothioyl]hexanamide
PubChem CID4954024
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-[(3-cyanophenyl)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3OS/c1-2-3-4-8-13(18)17-14(19)16-12-7-5-6-11(9-12)10-15/h5-7,9H,2-4,8H2,1H3,(H2,16,17,18,19)
InChIKeyIFJXMDVDPZOCCZ-UHFFFAOYSA-N
XLogP2.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)octanamide
CID 4958584
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[(4-cyanophenyl)carbamothioyl]octanamide
CID 4958873
2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338801
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)carbamothioyl]hexanamide?
The IUPAC name of N-[(3-cyanophenyl)carbamothioyl]hexanamide (CID 4954024) is N-[(3-cyanophenyl)carbamothioyl]hexanamide.
What is the SMILES notation for N-[(3-cyanophenyl)carbamothioyl]hexanamide?
The canonical SMILES for N-[(3-cyanophenyl)carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)carbamothioyl]hexanamide?
The InChIKey is IFJXMDVDPZOCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-3-4-8-13(18)17-14(19)16-12-7-5-6-11(9-12)10-15/h5-7,9H,2-4,8H2,1H3,(H2,16,17,18,19).
What are the key properties of N-[(3-cyanophenyl)carbamothioyl]hexanamide?
N-[(3-cyanophenyl)carbamothioyl]hexanamide has a molecular weight of 275.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)carbamothioyl]hexanamide is sourced from PubChem (CID 4954024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).