N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide

C17H18N4OS2 — CID 2467344

IUPACN-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H18N4OS2/c1-12-7-9-14(10-8-12)15(22)19-17(24)21-20-16(23)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,23)(H2,19,21,22,24)
InChIKeyYMNDLXXWZYZNCP-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.18
Rot. Bonds3

About N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide

N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide (PubChem CID 2467344) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
PubChem CID2467344
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H18N4OS2/c1-12-7-9-14(10-8-12)15(22)19-17(24)21-20-16(23)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,23)(H2,19,21,22,24)
InChIKeyYMNDLXXWZYZNCP-UHFFFAOYSA-N
XLogP2.18
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.18
H-Bond Donors ≤ 54
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-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-(benzylcarbamothioyl)benzamide
CID 700976
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
N-benzyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobutanamide
CID 3334492
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171

Frequently Asked Questions

What is the IUPAC name of N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide (CID 2467344) is N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NNC(=S)NCc2ccccc2)cc1.
What is the InChIKey of N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide?
The InChIKey is YMNDLXXWZYZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-12-7-9-14(10-8-12)15(22)19-17(24)21-20-16(23)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,23)(H2,19,21,22,24).
What are the key properties of N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide?
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide has a molecular weight of 358.49 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 2467344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).