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

C21H29N3OS2 — CID 4276113

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1
InChIInChI=1S/C21H29N3OS2/c1-25-20-11-5-4-10-19(20)22-21(26)24(17-18-9-8-16-27-18)15-14-23-12-6-2-3-7-13-23/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3,(H,22,26)
InChIKeyOZQHJTWWIGIWJC-UHFFFAOYSA-N
MW403.62 g/mol
LogP4.83
Rot. Bonds7

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

1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4276113) has the molecular formula C21H29N3OS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4276113
Molecular FormulaC21H29N3OS2
Molecular Weight403.62 g/mol
Exact Mass403.18
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1
InChIInChI=1S/C21H29N3OS2/c1-25-20-11-5-4-10-19(20)22-21(26)24(17-18-9-8-16-27-18)15-14-23-12-6-2-3-7-13-23/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3,(H,22,26)
InChIKeyOZQHJTWWIGIWJC-UHFFFAOYSA-N
XLogP4.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4276113) is 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is OZQHJTWWIGIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS2/c1-25-20-11-5-4-10-19(20)22-21(26)24(17-18-9-8-16-27-18)15-14-23-12-6-2-3-7-13-23/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3,(H,22,26).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4276113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).