1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea

C23H35N4O2PS — CID 130445086

IUPAC1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea
SMILESCC(C)(C)[C@H]1COC2=C3OC[C@H](C(C)(C)C)N3P(CCNC(=S)Nc3ccccc3)N21
InChIInChI=1S/C23H35N4O2PS/c1-22(2,3)17-14-28-19-20-27(18(15-29-20)23(4,5)6)30(26(17)19)13-12-24-21(31)25-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,24,25,31)/t17-,18-/m1/s1
InChIKeyBAJRDFLCUVQRCW-QZTJIDSGSA-N
MW462.60 g/mol
LogP4.92
Rot. Bonds4

About 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea

1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea (PubChem CID 130445086) has the molecular formula C23H35N4O2PS and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea
PubChem CID130445086
Molecular FormulaC23H35N4O2PS
Molecular Weight462.60 g/mol
Exact Mass462.22
IUPAC Name1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea
SMILESCC(C)(C)[C@H]1COC2=C3OC[C@H](C(C)(C)C)N3P(CCNC(=S)Nc3ccccc3)N21
InChIInChI=1S/C23H35N4O2PS/c1-22(2,3)17-14-28-19-20-27(18(15-29-20)23(4,5)6)30(26(17)19)13-12-24-21(31)25-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,24,25,31)/t17-,18-/m1/s1
InChIKeyBAJRDFLCUVQRCW-QZTJIDSGSA-N
XLogP4.92
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea (CID 130445086) is 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea is CC(C)(C)[C@H]1COC2=C3OC[C@H](C(C)(C)C)N3P(CCNC(=S)Nc3ccccc3)N21.
What is the InChIKey of 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea?
The InChIKey is BAJRDFLCUVQRCW-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H35N4O2PS/c1-22(2,3)17-14-28-19-20-27(18(15-29-20)23(4,5)6)30(26(17)19)13-12-24-21(31)25-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,24,25,31)/t17-,18-/m1/s1.
What are the key properties of 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea?
1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea has a molecular weight of 462.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5S,9S)-5,9-ditert-butyl-3,11-dioxa-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undec-1-en-7-yl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 130445086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).