1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea

C10H18N4S — CID 116508535

IUPAC1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1nccn1C
InChIInChI=1S/C10H18N4S/c1-3-4-5-12-10(15)13-8-9-11-6-7-14(9)2/h6-7H,3-5,8H2,1-2H3,(H2,12,13,15)
InChIKeyIWJAMCNBWGRREX-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.18
Rot. Bonds5

About 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea

1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea (PubChem CID 116508535) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea
PubChem CID116508535
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1nccn1C
InChIInChI=1S/C10H18N4S/c1-3-4-5-12-10(15)13-8-9-11-6-7-14(9)2/h6-7H,3-5,8H2,1-2H3,(H2,12,13,15)
InChIKeyIWJAMCNBWGRREX-UHFFFAOYSA-N
XLogP1.18
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(1-methylimidazol-2-yl)ethyl]-3-propylthiourea
CID 116508135
3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea
CID 115573073
N-[(1-methylimidazol-2-yl)methyl]undecan-6-amine
CID 63292288
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
2-[(1-methylimidazol-2-yl)methylamino]ethanol;dihydrochloride
CID 47000713
2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 63293866
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
2-butyl-1-methylimidazole;fluoroform
CID 162050255
N-[(1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088152
(2R)-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 130637454

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea (CID 116508535) is 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea is CCCCNC(=S)NCc1nccn1C.
What is the InChIKey of 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea?
The InChIKey is IWJAMCNBWGRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-3-4-5-12-10(15)13-8-9-11-6-7-14(9)2/h6-7H,3-5,8H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea?
1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea has a molecular weight of 226.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea is sourced from PubChem (CID 116508535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).