1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea

C11H17N3S — CID 3537256

IUPAC1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
SMILESCC(C)(C)NC(=S)NCc1ccncc1
InChIInChI=1S/C11H17N3S/c1-11(2,3)14-10(15)13-8-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H2,13,14,15)
InChIKeyBKTLPDABOIZVJT-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.84
Rot. Bonds2

About 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea

1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 3537256) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
PubChem CID3537256
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
SMILESCC(C)(C)NC(=S)NCc1ccncc1
InChIInChI=1S/C11H17N3S/c1-11(2,3)14-10(15)13-8-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H2,13,14,15)
InChIKeyBKTLPDABOIZVJT-UHFFFAOYSA-N
XLogP1.84
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
CID 3654029
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
6-N-tert-butyl-2-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098333
1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 4634724
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
3-(tert-butylamino)-N-(pyridin-4-ylmethyl)propanamide
CID 60849701
1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
CID 21441086
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea (CID 3537256) is 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea is CC(C)(C)NC(=S)NCc1ccncc1.
What is the InChIKey of 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is BKTLPDABOIZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-11(2,3)14-10(15)13-8-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea?
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 223.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 3537256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).