1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea

C9H14N4S — CID 130847098

IUPAC1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea
SMILESCn1cncc1CNC(=S)NC1CC1
InChIInChI=1S/C9H14N4S/c1-13-6-10-4-8(13)5-11-9(14)12-7-2-3-7/h4,6-7H,2-3,5H2,1H3,(H2,11,12,14)
InChIKeyDAEIVYYJRLOIAK-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.55
Rot. Bonds3

About 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea

1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea (PubChem CID 130847098) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea
PubChem CID130847098
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea
SMILESCn1cncc1CNC(=S)NC1CC1
InChIInChI=1S/C9H14N4S/c1-13-6-10-4-8(13)5-11-9(14)12-7-2-3-7/h4,6-7H,2-3,5H2,1H3,(H2,11,12,14)
InChIKeyDAEIVYYJRLOIAK-UHFFFAOYSA-N
XLogP0.55
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[(3-methylimidazol-4-yl)methyl]cyclohexan-1-amine
CID 66117502
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
2,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]piperidine-1-carboxamide
CID 154797084
3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine
CID 103702404
2-cyclopropyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 66118770
1-tert-butyl-N-[(3-methylimidazol-4-yl)methyl]piperidin-4-amine
CID 63001589
2-cyclopropyl-2-[(3-methylimidazol-4-yl)methylamino]acetic acid
CID 66116524
2,6-dimethyl-N-[(3-methylimidazol-4-yl)methyl]piperidin-1-amine
CID 83007117
(1-methylcyclopropyl) N-[(3-methylimidazol-4-yl)methyl]carbamate
CID 143001799
1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
CID 139021653
2-methyl-N-[(3-methylimidazol-4-yl)methyl]oxolan-3-amine
CID 82726357
2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide
CID 130756450

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea (CID 130847098) is 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea is Cn1cncc1CNC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea?
The InChIKey is DAEIVYYJRLOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-13-6-10-4-8(13)5-11-9(14)12-7-2-3-7/h4,6-7H,2-3,5H2,1H3,(H2,11,12,14).
What are the key properties of 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea?
1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea has a molecular weight of 210.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(3-methylimidazol-4-yl)methyl]thiourea is sourced from PubChem (CID 130847098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).