1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea

C20H26FN3S2 — CID 5141143

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1
InChIInChI=1S/C20H26FN3S2/c21-18-9-3-4-10-19(18)22-20(25)24(16-17-8-7-15-26-17)14-13-23-11-5-1-2-6-12-23/h3-4,7-10,15H,1-2,5-6,11-14,16H2,(H,22,25)
InChIKeyPHAOVWURJWMRRR-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.96
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 5141143) has the molecular formula C20H26FN3S2 and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID5141143
Molecular FormulaC20H26FN3S2
Molecular Weight391.58 g/mol
Exact Mass391.16
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1
InChIInChI=1S/C20H26FN3S2/c21-18-9-3-4-10-19(18)22-20(25)24(16-17-8-7-15-26-17)14-13-23-11-5-1-2-6-12-23/h3-4,7-10,15H,1-2,5-6,11-14,16H2,(H,22,25)
InChIKeyPHAOVWURJWMRRR-UHFFFAOYSA-N
XLogP4.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
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-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 5141143) is 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea is Fc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is PHAOVWURJWMRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3S2/c21-18-9-3-4-10-19(18)22-20(25)24(16-17-8-7-15-26-17)14-13-23-11-5-1-2-6-12-23/h3-4,7-10,15H,1-2,5-6,11-14,16H2,(H,22,25).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 391.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 5141143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).