1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea

C14H18N4S2 — CID 6539187

IUPAC1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4S2/c1-20-13-5-3-12(4-6-13)17-14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,19)
InChIKeyNORWENIARPWRKO-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.98
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea (PubChem CID 6539187) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
PubChem CID6539187
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4S2/c1-20-13-5-3-12(4-6-13)17-14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,19)
InChIKeyNORWENIARPWRKO-UHFFFAOYSA-N
XLogP2.98
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 100665297
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea (CID 6539187) is 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea is CSc1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea?
The InChIKey is NORWENIARPWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-20-13-5-3-12(4-6-13)17-14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea has a molecular weight of 306.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 6539187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).