1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea

C10H18N4S — CID 6539181

IUPAC1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C10H18N4S/c1-9(2)13-10(15)12-4-3-6-14-7-5-11-8-14/h5,7-9H,3-4,6H2,1-2H3,(H2,12,13,15)
InChIKeyWOUTVTCTCYPRDN-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.15
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea

1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea (PubChem CID 6539181) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea
PubChem CID6539181
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C10H18N4S/c1-9(2)13-10(15)12-4-3-6-14-7-5-11-8-14/h5,7-9H,3-4,6H2,1-2H3,(H2,12,13,15)
InChIKeyWOUTVTCTCYPRDN-UHFFFAOYSA-N
XLogP1.15
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1H-Imidazole-1-propanamine
CID 78736
1-(3-(1H-Imidazol-1-yl)propyl)-3-methylthiourea
CID 3692902
3-(2-methyl-1H-imidazol-1-yl)propan-1-amine
CID 3152105
1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-amine
CID 4310329
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2918257
3-Imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid
CID 118705655
1-(3-(1H-imidazol-1-yl)propyl)-3-tert-butylthiourea
CID 6539180
1-(3-(1H-imidazol-1-yl)propyl)-3-butylthiourea
CID 5167601
3-Imidazol-1-ylpropylcarbamodithioic acid
CID 3246650
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
CID 91415254
[3-(1H-imidazol-1-yl)propyl](methyl)amine
CID 15034982

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea (CID 6539181) is 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea is CC(C)NC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea?
The InChIKey is WOUTVTCTCYPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-9(2)13-10(15)12-4-3-6-14-7-5-11-8-14/h5,7-9H,3-4,6H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea?
1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea has a molecular weight of 226.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 6539181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).