N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide

C15H17N5OS — CID 20557690

IUPACN-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCNCc1ncccn1)c1ccccc1
InChIInChI=1S/C15H17N5OS/c21-14(12-5-2-1-3-6-12)20-15(22)19-10-9-16-11-13-17-7-4-8-18-13/h1-8,16H,9-11H2,(H2,19,20,21,22)
InChIKeySIEHWRKZZORTHN-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.87
Rot. Bonds6

About N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide

N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide (PubChem CID 20557690) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide
PubChem CID20557690
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC NameN-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCNCc1ncccn1)c1ccccc1
InChIInChI=1S/C15H17N5OS/c21-14(12-5-2-1-3-6-12)20-15(22)19-10-9-16-11-13-17-7-4-8-18-13/h1-8,16H,9-11H2,(H2,19,20,21,22)
InChIKeySIEHWRKZZORTHN-UHFFFAOYSA-N
XLogP0.87
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 4927187
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CID 14660400
N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 892758
N-(benzoylcarbamothioyl)benzamide;ethene
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N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
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N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
3-(benzoylcarbamothioylamino)propyl-tert-butylcarbamic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide?
The IUPAC name of N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide (CID 20557690) is N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide.
What is the SMILES notation for N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide?
The canonical SMILES for N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide is O=C(NC(=S)NCCNCc1ncccn1)c1ccccc1.
What is the InChIKey of N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide?
The InChIKey is SIEHWRKZZORTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c21-14(12-5-2-1-3-6-12)20-15(22)19-10-9-16-11-13-17-7-4-8-18-13/h1-8,16H,9-11H2,(H2,19,20,21,22).
What are the key properties of N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide?
N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide has a molecular weight of 315.40 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyrimidin-2-ylmethylamino)ethylcarbamothioyl]benzamide is sourced from PubChem (CID 20557690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).