N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide

C14H14N4OS — CID 102921851

IUPACN-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)c1cncnc1
InChIInChI=1S/C14H14N4OS/c1-18(14(19)12-6-16-9-17-7-12)8-10-3-2-4-11(5-10)13(15)20/h2-7,9H,8H2,1H3,(H2,15,20)
InChIKeySPWIIMHQYRNAIU-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.38
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide

N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide (PubChem CID 102921851) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
PubChem CID102921851
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)c1cncnc1
InChIInChI=1S/C14H14N4OS/c1-18(14(19)12-6-16-9-17-7-12)8-10-3-2-4-11(5-10)13(15)20/h2-7,9H,8H2,1H3,(H2,15,20)
InChIKeySPWIIMHQYRNAIU-UHFFFAOYSA-N
XLogP1.38
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104626014
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031
N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 65239101
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 107961783
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81121564
N-[(4-hydroxyphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104629381
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
CID 103020413

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide (CID 102921851) is N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide is CN(Cc1cccc(C(N)=S)c1)C(=O)c1cncnc1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide?
The InChIKey is SPWIIMHQYRNAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-18(14(19)12-6-16-9-17-7-12)8-10-3-2-4-11(5-10)13(15)20/h2-7,9H,8H2,1H3,(H2,15,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 102921851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).