1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea

C9H13N3S — CID 2731465

IUPAC1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
SMILESCN(C)C(=S)NCc1cccnc1
InChIInChI=1S/C9H13N3S/c1-12(2)9(13)11-7-8-4-3-5-10-6-8/h3-6H,7H2,1-2H3,(H,11,13)
InChIKeyQQERVKDBLVWZQW-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.02
Rot. Bonds2

About 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea

1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 2731465) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
PubChem CID2731465
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
SMILESCN(C)C(=S)NCc1cccnc1
InChIInChI=1S/C9H13N3S/c1-12(2)9(13)11-7-8-4-3-5-10-6-8/h3-6H,7H2,1-2H3,(H,11,13)
InChIKeyQQERVKDBLVWZQW-UHFFFAOYSA-N
XLogP1.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 63401965
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
2-[2-hydroxyethyl(methyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 111113305
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea (CID 2731465) is 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea is CN(C)C(=S)NCc1cccnc1.
What is the InChIKey of 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is QQERVKDBLVWZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-12(2)9(13)11-7-8-4-3-5-10-6-8/h3-6H,7H2,1-2H3,(H,11,13).
What are the key properties of 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea?
1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 195.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2731465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).