N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide

C14H18BrN3O2S — CID 2224963

IUPACN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H18BrN3O2S/c1-3-4-5-12(19)16-14(21)18-17-13(20)10-7-6-9(2)11(15)8-10/h6-8H,3-5H2,1-2H3,(H,17,20)(H2,16,18,19,21)
InChIKeyIKWFPNYZGIDRLE-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.58
Rot. Bonds4

About N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide

N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide (PubChem CID 2224963) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
PubChem CID2224963
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC NameN-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H18BrN3O2S/c1-3-4-5-12(19)16-14(21)18-17-13(20)10-7-6-9(2)11(15)8-10/h6-8H,3-5H2,1-2H3,(H,17,20)(H2,16,18,19,21)
InChIKeyIKWFPNYZGIDRLE-UHFFFAOYSA-N
XLogP2.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4501479
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea
CID 26169670
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227672
3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide
CID 54785013
3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
CID 3260690
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide?
The IUPAC name of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide (CID 2224963) is N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide?
The InChIKey is IKWFPNYZGIDRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-3-4-5-12(19)16-14(21)18-17-13(20)10-7-6-9(2)11(15)8-10/h6-8H,3-5H2,1-2H3,(H,17,20)(H2,16,18,19,21).
What are the key properties of N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide?
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide has a molecular weight of 372.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide is sourced from PubChem (CID 2224963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).