N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide

C12H18N4OS — CID 169356345

IUPACN-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
SMILESCc1ccc(NC(=O)CN(C)C)cc1NC(N)=S
InChIInChI=1S/C12H18N4OS/c1-8-4-5-9(6-10(8)15-12(13)18)14-11(17)7-16(2)3/h4-6H,7H2,1-3H3,(H,14,17)(H3,13,15,18)
InChIKeySDCLTAZXHPNGLF-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.15
Rot. Bonds4

About N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide

N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide (PubChem CID 169356345) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
PubChem CID169356345
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC NameN-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
SMILESCc1ccc(NC(=O)CN(C)C)cc1NC(N)=S
InChIInChI=1S/C12H18N4OS/c1-8-4-5-9(6-10(8)15-12(13)18)14-11(17)7-16(2)3/h4-6H,7H2,1-3H3,(H,14,17)(H3,13,15,18)
InChIKeySDCLTAZXHPNGLF-UHFFFAOYSA-N
XLogP1.15
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675
2-acetamido-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]acetamide
CID 131890191
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169365615
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 131952793
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2-fluoro-6-methoxybenzamide
CID 131933648
N-[5-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]quinoxaline-2-carboxamide
CID 131912464
2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
CID 168537085
N-[5-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]-2-(1-methylpiperidin-2-yl)acetamide
CID 131938414
N-[5-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]oxolane-3-carboxamide;formic acid
CID 154912847
2-(dimethylamino)-N-[2-methyl-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]phenyl]acetamide
CID 118764190
5-[[2-(dimethylamino)acetyl]amino]-2-methyl-N-propan-2-ylbenzamide
CID 86805194

Frequently Asked Questions

What is the IUPAC name of N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide (CID 169356345) is N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide is Cc1ccc(NC(=O)CN(C)C)cc1NC(N)=S.
What is the InChIKey of N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide?
The InChIKey is SDCLTAZXHPNGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8-4-5-9(6-10(8)15-12(13)18)14-11(17)7-16(2)3/h4-6H,7H2,1-3H3,(H,14,17)(H3,13,15,18).
What are the key properties of N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide?
N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide has a molecular weight of 266.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 169356345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).