3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid

C16H23N3O3S — CID 118379604

IUPAC3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCNC(=S)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)19(15(21)22)11-7-10-17-14(23)18-13(20)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,22)(H2,17,18,20,23)
InChIKeyHNDFTUNIBIPNGQ-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.46
Rot. Bonds5

About 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid

3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid (PubChem CID 118379604) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid
PubChem CID118379604
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCNC(=S)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)19(15(21)22)11-7-10-17-14(23)18-13(20)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,22)(H2,17,18,20,23)
InChIKeyHNDFTUNIBIPNGQ-UHFFFAOYSA-N
XLogP2.46
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
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-hydroxypropylcarbamothioyl)benzamide
CID 4927187
[4-(benzoylcarbamothioylamino)cyclohexyl]methyl-tert-butylcarbamic acid
CID 54093188
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide
CID 4927183
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-(benzylcarbamothioyl)benzamide
CID 700976
N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide
CID 177497571
tert-butyl-[3-(methylamino)propyl]carbamic acid
CID 118379406
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201

Frequently Asked Questions

What is the IUPAC name of 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid?
The IUPAC name of 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid (CID 118379604) is 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid?
The canonical SMILES for 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid is CC(C)(C)N(CCCNC(=S)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid?
The InChIKey is HNDFTUNIBIPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-16(2,3)19(15(21)22)11-7-10-17-14(23)18-13(20)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,21,22)(H2,17,18,20,23).
What are the key properties of 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid?
3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid has a molecular weight of 337.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid is sourced from PubChem (CID 118379604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).