1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea

C20H33N2O3PS — CID 25223659

IUPAC1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea
SMILESCCOP(=O)(OCC)C(NC(=S)N[C@@H](C)C1CCCCC1)c1ccccc1
InChIInChI=1S/C20H33N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h7,10-11,14-17,19H,4-6,8-9,12-13H2,1-3H3,(H2,21,22,27)/t16-,19?/m0/s1
InChIKeyBLADAJQBXMYKDO-UCFFOFKASA-N
MW412.54 g/mol
LogP5.38
Rot. Bonds9

About 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea

1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea (PubChem CID 25223659) has the molecular formula C20H33N2O3PS and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea
PubChem CID25223659
Molecular FormulaC20H33N2O3PS
Molecular Weight412.54 g/mol
Exact Mass412.19
IUPAC Name1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea
SMILESCCOP(=O)(OCC)C(NC(=S)N[C@@H](C)C1CCCCC1)c1ccccc1
InChIInChI=1S/C20H33N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h7,10-11,14-17,19H,4-6,8-9,12-13H2,1-3H3,(H2,21,22,27)/t16-,19?/m0/s1
InChIKeyBLADAJQBXMYKDO-UCFFOFKASA-N
XLogP5.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea?
The IUPAC name of 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea (CID 25223659) is 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea?
The canonical SMILES for 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea is CCOP(=O)(OCC)C(NC(=S)N[C@@H](C)C1CCCCC1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea?
The InChIKey is BLADAJQBXMYKDO-UCFFOFKASA-N. The full InChI is InChI=1S/C20H33N2O3PS/c1-4-24-26(23,25-5-2)19(18-14-10-7-11-15-18)22-20(27)21-16(3)17-12-8-6-9-13-17/h7,10-11,14-17,19H,4-6,8-9,12-13H2,1-3H3,(H2,21,22,27)/t16-,19?/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea?
1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea has a molecular weight of 412.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexylethyl]-3-[diethoxyphosphoryl(phenyl)methyl]thiourea is sourced from PubChem (CID 25223659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).