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

C11H20N4S — CID 115573073

IUPAC3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea
SMILESCCCCNC(=S)N(C)Cc1nccn1C
InChIInChI=1S/C11H20N4S/c1-4-5-6-13-11(16)15(3)9-10-12-7-8-14(10)2/h7-8H,4-6,9H2,1-3H3,(H,13,16)
InChIKeyNMXXLOOSTGWMET-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.53
Rot. Bonds5

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

3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea (PubChem CID 115573073) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea
PubChem CID115573073
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea
SMILESCCCCNC(=S)N(C)Cc1nccn1C
InChIInChI=1S/C11H20N4S/c1-4-5-6-13-11(16)15(3)9-10-12-7-8-14(10)2/h7-8H,4-6,9H2,1-3H3,(H,13,16)
InChIKeyNMXXLOOSTGWMET-UHFFFAOYSA-N
XLogP1.53
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
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-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea
CID 116508535
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-pentylethane-1,2-diamine
CID 63025530
1-[2-(1-methylimidazol-2-yl)ethyl]-3-propylthiourea
CID 116508135
3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
CID 115590143
2-N-methyl-2-N-[(1-methylimidazol-2-yl)methyl]-1-N-pentylpropane-1,2-diamine
CID 55144619
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-propylpentane-1,5-diamine
CID 63024492
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
3-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 60778085
N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 61214559
N-ethyl-N',2-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]propane-1,3-diamine
CID 63025130
2-N-methyl-2-N-[(1-methylimidazol-2-yl)methyl]hexane-1,2-diamine
CID 63015333

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea?
The IUPAC name of 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea (CID 115573073) is 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea is CCCCNC(=S)N(C)Cc1nccn1C.
What is the InChIKey of 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea?
The InChIKey is NMXXLOOSTGWMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-4-5-6-13-11(16)15(3)9-10-12-7-8-14(10)2/h7-8H,4-6,9H2,1-3H3,(H,13,16).
What are the key properties of 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea?
3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea has a molecular weight of 240.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[(1-methylimidazol-2-yl)methyl]thiourea is sourced from PubChem (CID 115573073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).