1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea

C16H22N4S — CID 10017821

IUPAC1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCCCc1cnc[nH]1)NCCc1ccccc1
InChIInChI=1S/C16H22N4S/c21-16(19-11-9-14-6-2-1-3-7-14)18-10-5-4-8-15-12-17-13-20-15/h1-3,6-7,12-13H,4-5,8-11H2,(H,17,20)(H2,18,19,21)
InChIKeyZVPRDOQMMNUWPN-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.44
Rot. Bonds8

About 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea

1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea (PubChem CID 10017821) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea
PubChem CID10017821
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCCCc1cnc[nH]1)NCCc1ccccc1
InChIInChI=1S/C16H22N4S/c21-16(19-11-9-14-6-2-1-3-7-14)18-10-5-4-8-15-12-17-13-20-15/h1-3,6-7,12-13H,4-5,8-11H2,(H,17,20)(H2,18,19,21)
InChIKeyZVPRDOQMMNUWPN-UHFFFAOYSA-N
XLogP2.44
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.44
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-(2-phenylethyl)thiourea?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea (CID 10017821) is 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea is S=C(NCCCCc1cnc[nH]1)NCCc1ccccc1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea?
The InChIKey is ZVPRDOQMMNUWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c21-16(19-11-9-14-6-2-1-3-7-14)18-10-5-4-8-15-12-17-13-20-15/h1-3,6-7,12-13H,4-5,8-11H2,(H,17,20)(H2,18,19,21).
What are the key properties of 1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea?
1-[4-(1H-imidazol-5-yl)butyl]-3-(2-phenylethyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 2.44, 8 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 10017821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).