3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea

C22H30N2OS2 — CID 29039105

IUPAC3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc([C@H](C)N(Cc2cccs2)C(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C22H30N2OS2/c1-17(18-11-13-20(25-2)14-12-18)24(16-21-10-7-15-27-21)22(26)23-19-8-5-3-4-6-9-19/h7,10-15,17,19H,3-6,8-9,16H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyAKALWIKPTQVDGK-KRWDZBQOSA-N
MW402.63 g/mol
LogP5.92
Rot. Bonds6

About 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea

3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 29039105) has the molecular formula C22H30N2OS2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID29039105
Molecular FormulaC22H30N2OS2
Molecular Weight402.63 g/mol
Exact Mass402.18
IUPAC Name3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc([C@H](C)N(Cc2cccs2)C(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C22H30N2OS2/c1-17(18-11-13-20(25-2)14-12-18)24(16-21-10-7-15-27-21)22(26)23-19-8-5-3-4-6-9-19/h7,10-15,17,19H,3-6,8-9,16H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyAKALWIKPTQVDGK-KRWDZBQOSA-N
XLogP5.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 17065660
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
N-cyclohexyl-2-(4-methoxyphenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3184904
3-cyclopentyl-1-methyl-1-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 116509360
N-cyclopentyl-2-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202729
N-[(1R)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 1083847
2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 3184889
3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
2-(4-chlorophenyl)-N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202552
N-cyclopentyl-2-(4-methoxyphenyl)-2-[2-phenylethyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202722

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 29039105) is 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc([C@H](C)N(Cc2cccs2)C(=S)NC2CCCCCC2)cc1.
What is the InChIKey of 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is AKALWIKPTQVDGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2OS2/c1-17(18-11-13-20(25-2)14-12-18)24(16-21-10-7-15-27-21)22(26)23-19-8-5-3-4-6-9-19/h7,10-15,17,19H,3-6,8-9,16H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 402.63 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 29039105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).