1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea

C12H22N4S — CID 10422468

IUPAC1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCCCc1cnc[nH]1
InChIInChI=1S/C12H22N4S/c1-10(2)16-12(17)14-7-5-3-4-6-11-8-13-9-15-11/h8-10H,3-7H2,1-2H3,(H,13,15)(H2,14,16,17)
InChIKeyUAYXBBUWDZDWLR-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.00
Rot. Bonds7

About 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea

1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea (PubChem CID 10422468) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea
PubChem CID10422468
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCCCc1cnc[nH]1
InChIInChI=1S/C12H22N4S/c1-10(2)16-12(17)14-7-5-3-4-6-11-8-13-9-15-11/h8-10H,3-7H2,1-2H3,(H,13,15)(H2,14,16,17)
InChIKeyUAYXBBUWDZDWLR-UHFFFAOYSA-N
XLogP2.00
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.00
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
Burimamide
CID 3032915
alpha-Methyl-1H-imidazole-5-ethanamine
CID 3615
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
4-(7,7-Dimethyl-oct-3-ynyl)-1H-imidazole
CID 10219888
Methimepip
CID 11313837
2-((1R,2R)-2-(1H-Imidazol-5-yl)cyclopropyl)ethanamine
CID 11829635
4-(1H-imidazol-4-yl)butanamine
CID 13499360

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea (CID 10422468) is 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCCCCCc1cnc[nH]1.
What is the InChIKey of 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea?
The InChIKey is UAYXBBUWDZDWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10(2)16-12(17)14-7-5-3-4-6-11-8-13-9-15-11/h8-10H,3-7H2,1-2H3,(H,13,15)(H2,14,16,17).
What are the key properties of 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea?
1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea has a molecular weight of 254.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-imidazol-5-yl)pentyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 10422468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).