N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide

C14H18N4OS2 — CID 10064747

IUPACN-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide
SMILESC=C(C)CNC(=S)N(C)NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H18N4OS2/c1-10(2)9-15-14(21)18(3)17-13(20)16-12(19)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,15,21)(H2,16,17,19,20)
InChIKeyUXQXLXNYTKQLDG-UHFFFAOYSA-N
MW322.46 g/mol
LogP1.59
Rot. Bonds3

About N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide

N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide (PubChem CID 10064747) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide
PubChem CID10064747
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC NameN-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide
SMILESC=C(C)CNC(=S)N(C)NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H18N4OS2/c1-10(2)9-15-14(21)18(3)17-13(20)16-12(19)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,15,21)(H2,16,17,19,20)
InChIKeyUXQXLXNYTKQLDG-UHFFFAOYSA-N
XLogP1.59
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide
CID 14221143
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 4166728
N-[methyl(prop-2-enyl)carbamothioyl]benzamide
CID 71374205
N-(benzylcarbamothioyl)benzamide
CID 700976
3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
CID 24540914
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8766861
N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide
CID 43077221
N-(2,4-dimethylpent-4-enoyl)benzamide
CID 15864898
4-chloro-N-(phenacylcarbamothioyl)benzamide
CID 2294592
N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
CID 87663130

Frequently Asked Questions

What is the IUPAC name of N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide (CID 10064747) is N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide is C=C(C)CNC(=S)N(C)NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide?
The InChIKey is UXQXLXNYTKQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-10(2)9-15-14(21)18(3)17-13(20)16-12(19)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,15,21)(H2,16,17,19,20).
What are the key properties of N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide?
N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide has a molecular weight of 322.46 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 10064747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).