1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea

C30H47N2PS — CID 53253494

IUPAC1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C30H47N2PS/c1-4-5-6-7-8-9-10-11-12-19-24-31-30(34)32-29(26(2)3)25-33(27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,26,29H,4-12,19,24-25H2,1-3H3,(H2,31,32,34)/t29-/m1/s1
InChIKeyURRYJJBODFIRKM-GDLZYMKVSA-N
MW498.76 g/mol
LogP7.53
Rot. Bonds17

About 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea

1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea (PubChem CID 53253494) has the molecular formula C30H47N2PS and a molecular weight of 498.76 g/mol. Its IUPAC name is 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea.

Molecular Properties

Compound Name1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea
PubChem CID53253494
Molecular FormulaC30H47N2PS
Molecular Weight498.76 g/mol
Exact Mass498.32
IUPAC Name1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C30H47N2PS/c1-4-5-6-7-8-9-10-11-12-19-24-31-30(34)32-29(26(2)3)25-33(27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,26,29H,4-12,19,24-25H2,1-3H3,(H2,31,32,34)/t29-/m1/s1
InChIKeyURRYJJBODFIRKM-GDLZYMKVSA-N
XLogP7.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea?
The IUPAC name of 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea (CID 53253494) is 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea.
What is the SMILES notation for 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea?
The canonical SMILES for 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea is CCCCCCCCCCCCNC(=S)N[C@H](CP(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea?
The InChIKey is URRYJJBODFIRKM-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H47N2PS/c1-4-5-6-7-8-9-10-11-12-19-24-31-30(34)32-29(26(2)3)25-33(27-20-15-13-16-21-27)28-22-17-14-18-23-28/h13-18,20-23,26,29H,4-12,19,24-25H2,1-3H3,(H2,31,32,34)/t29-/m1/s1.
What are the key properties of 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea?
1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea has a molecular weight of 498.76 g/mol, XLogP of 7.53, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea is sourced from PubChem (CID 53253494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).