1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea

C11H20N4S — CID 10060213

IUPAC1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCCc1cnc[nH]1
InChIInChI=1S/C11H20N4S/c1-9(2)15-11(16)13-6-4-3-5-10-7-12-8-14-10/h7-9H,3-6H2,1-2H3,(H,12,14)(H2,13,15,16)
InChIKeyBAFIAMAZLRISIH-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.60
Rot. Bonds6

About 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea

1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea (PubChem CID 10060213) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea
PubChem CID10060213
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCCc1cnc[nH]1
InChIInChI=1S/C11H20N4S/c1-9(2)15-11(16)13-6-4-3-5-10-7-12-8-14-10/h7-9H,3-6H2,1-2H3,(H,12,14)(H2,13,15,16)
InChIKeyBAFIAMAZLRISIH-UHFFFAOYSA-N
XLogP1.60
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea (CID 10060213) is 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCCCCc1cnc[nH]1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea?
The InChIKey is BAFIAMAZLRISIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9(2)15-11(16)13-6-4-3-5-10-7-12-8-14-10/h7-9H,3-6H2,1-2H3,(H,12,14)(H2,13,15,16).
What are the key properties of 1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea?
1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea has a molecular weight of 240.38 g/mol, XLogP of 1.60, 6 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-propan-2-ylthiourea is sourced from PubChem (CID 10060213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).