1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea

C14H24N4S — CID 3063048

IUPAC1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea
SMILESCCn1cnc2c1CCC(CNC(=S)NC(C)C)C2
InChIInChI=1S/C14H24N4S/c1-4-18-9-16-12-7-11(5-6-13(12)18)8-15-14(19)17-10(2)3/h9-11H,4-8H2,1-3H3,(H2,15,17,19)
InChIKeyXCKUDIXCUJBFMK-UHFFFAOYSA-N
MW280.44 g/mol
LogP1.88
Rot. Bonds4

About 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea

1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 3063048) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea
PubChem CID3063048
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea
SMILESCCn1cnc2c1CCC(CNC(=S)NC(C)C)C2
InChIInChI=1S/C14H24N4S/c1-4-18-9-16-12-7-11(5-6-13(12)18)8-15-14(19)17-10(2)3/h9-11H,4-8H2,1-3H3,(H2,15,17,19)
InChIKeyXCKUDIXCUJBFMK-UHFFFAOYSA-N
XLogP1.88
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea (CID 3063048) is 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea is CCn1cnc2c1CCC(CNC(=S)NC(C)C)C2.
What is the InChIKey of 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is XCKUDIXCUJBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-4-18-9-16-12-7-11(5-6-13(12)18)8-15-14(19)17-10(2)3/h9-11H,4-8H2,1-3H3,(H2,15,17,19).
What are the key properties of 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea?
1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 280.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 3063048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).