1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea

C9H16N4S — CID 3032915

IUPAC1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea
SMILESCNC(=S)NCCCCc1cnc[nH]1
InChIInChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
InChIKeyHXRBAVXGYZUSED-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.83
Rot. Bonds5

About 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea

1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea (PubChem CID 3032915) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea
PubChem CID3032915
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea
SMILESCNC(=S)NCCCCc1cnc[nH]1
InChIInChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
InChIKeyHXRBAVXGYZUSED-UHFFFAOYSA-N
XLogP0.83
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

Thioperamide
CID 3035905
Cipralisant
CID 6450823
Impromidine
CID 41376
N(alpha)-methylhistamine
CID 912
alpha-Methyl-1H-imidazole-5-ethanamine
CID 3615
Immepip
CID 3035842
alpha-methylhistamine, (R)-
CID 156615
1H-Imidazole-4-pentanamine
CID 9793868
(1R,2S)-2-(1H-Imidazol-4-yl)-1-methyl-propylamine
CID 9972056
2-[2-(1H-Imidazol-4-yl)-cyclopropyl]-ethylamine
CID 10154137
Vuf 8328
CID 10176414
4-(7,7-Dimethyl-oct-3-ynyl)-1H-imidazole
CID 10219888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea (CID 3032915) is 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea is CNC(=S)NCCCCc1cnc[nH]1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea?
The InChIKey is HXRBAVXGYZUSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14).
What are the key properties of 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea?
1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea has a molecular weight of 212.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea is sourced from PubChem (CID 3032915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).