N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide

C14H20N4OS — CID 118731006

IUPACN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C14H20N4OS/c1-3-4-5-13(19)16-12-8-6-11(7-9-12)10(2)17-18-14(15)20/h6-9H,3-5H2,1-2H3,(H,16,19)(H3,15,18,20)/b17-10+
InChIKeySJBWWTNFMKDRIF-LICLKQGHSA-N
MW292.41 g/mol
LogP2.37
Rot. Bonds6

About N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide

N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide (PubChem CID 118731006) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide
PubChem CID118731006
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C14H20N4OS/c1-3-4-5-13(19)16-12-8-6-11(7-9-12)10(2)17-18-14(15)20/h6-9H,3-5H2,1-2H3,(H,16,19)(H3,15,18,20)/b17-10+
InChIKeySJBWWTNFMKDRIF-LICLKQGHSA-N
XLogP2.37
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide?
The IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide (CID 118731006) is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide?
The InChIKey is SJBWWTNFMKDRIF-LICLKQGHSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-3-4-5-13(19)16-12-8-6-11(7-9-12)10(2)17-18-14(15)20/h6-9H,3-5H2,1-2H3,(H,16,19)(H3,15,18,20)/b17-10+.
What are the key properties of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide?
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide has a molecular weight of 292.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]pentanamide is sourced from PubChem (CID 118731006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).