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

C10H18N4S — CID 10105117

IUPAC1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea
SMILESCCNC(=S)NCCCCc1cnc[nH]1
InChIInChI=1S/C10H18N4S/c1-2-12-10(15)13-6-4-3-5-9-7-11-8-14-9/h7-8H,2-6H2,1H3,(H,11,14)(H2,12,13,15)
InChIKeyMCHABOYVLKVMMV-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.22
Rot. Bonds6

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

1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea (PubChem CID 10105117) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea
PubChem CID10105117
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea
SMILESCCNC(=S)NCCCCc1cnc[nH]1
InChIInChI=1S/C10H18N4S/c1-2-12-10(15)13-6-4-3-5-9-7-11-8-14-9/h7-8H,2-6H2,1H3,(H,11,14)(H2,12,13,15)
InChIKeyMCHABOYVLKVMMV-UHFFFAOYSA-N
XLogP1.22
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.22
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

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CID 3035905
Burimamide
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Cipralisant
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Impromidine
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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-((1S,2S)-2-(1H-Imidazol-4-yl)cyclopropyl)ethanamine
CID 10154137
Vuf 8328
CID 10176414

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea (CID 10105117) is 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea is CCNC(=S)NCCCCc1cnc[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
The InChIKey is MCHABOYVLKVMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-2-12-10(15)13-6-4-3-5-9-7-11-8-14-9/h7-8H,2-6H2,1H3,(H,11,14)(H2,12,13,15).
What are the key properties of 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea?
1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea has a molecular weight of 226.35 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(1H-imidazol-5-yl)butyl]thiourea is sourced from PubChem (CID 10105117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).