1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

C16H31N3OS — CID 26536539

IUPAC1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C16H31N3OS/c1-13-6-4-5-7-14(13)18-15(21)17-12-16(2,3)19-8-10-20-11-9-19/h13-14H,4-12H2,1-3H3,(H2,17,18,21)/t13-,14+/m0/s1
InChIKeyGXZAXMDENYFWGV-UONOGXRCSA-N
MW313.51 g/mol
LogP2.14
Rot. Bonds4

About 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (PubChem CID 26536539) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
PubChem CID26536539
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C16H31N3OS/c1-13-6-4-5-7-14(13)18-15(21)17-12-16(2,3)19-8-10-20-11-9-19/h13-14H,4-12H2,1-3H3,(H2,17,18,21)/t13-,14+/m0/s1
InChIKeyGXZAXMDENYFWGV-UONOGXRCSA-N
XLogP2.14
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (CID 26536539) is 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is C[C@H]1CCCC[C@H]1NC(=S)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The InChIKey is GXZAXMDENYFWGV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-13-6-4-5-7-14(13)18-15(21)17-12-16(2,3)19-8-10-20-11-9-19/h13-14H,4-12H2,1-3H3,(H2,17,18,21)/t13-,14+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea has a molecular weight of 313.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 26536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).