1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride

C7H13ClN4S — CID 139026625

IUPAC1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride
SMILESCNC(=S)NCc1nc[nH]c1C.Cl
InChIInChI=1S/C7H12N4S.ClH/c1-5-6(11-4-10-5)3-9-7(12)8-2;/h4H,3H2,1-2H3,(H,10,11)(H2,8,9,12);1H
InChIKeyDGCSDCOWERWQNI-UHFFFAOYSA-N
MW220.73 g/mol
LogP0.73
Rot. Bonds2

About 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride

1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride (PubChem CID 139026625) has the molecular formula C7H13ClN4S and a molecular weight of 220.73 g/mol. Its IUPAC name is 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride
PubChem CID139026625
Molecular FormulaC7H13ClN4S
Molecular Weight220.73 g/mol
Exact Mass220.05
IUPAC Name1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride
SMILESCNC(=S)NCc1nc[nH]c1C.Cl
InChIInChI=1S/C7H12N4S.ClH/c1-5-6(11-4-10-5)3-9-7(12)8-2;/h4H,3H2,1-2H3,(H,10,11)(H2,8,9,12);1H
InChIKeyDGCSDCOWERWQNI-UHFFFAOYSA-N
XLogP0.73
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.73
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride?
The IUPAC name of 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride (CID 139026625) is 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride.
What is the SMILES notation for 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride?
The canonical SMILES for 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride is CNC(=S)NCc1nc[nH]c1C.Cl.
What is the InChIKey of 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride?
The InChIKey is DGCSDCOWERWQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S.ClH/c1-5-6(11-4-10-5)3-9-7(12)8-2;/h4H,3H2,1-2H3,(H,10,11)(H2,8,9,12);1H.
What are the key properties of 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride?
1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride has a molecular weight of 220.73 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]thiourea;hydrochloride is sourced from PubChem (CID 139026625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).