1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea

C24H30N4S2 — CID 18389898

IUPAC1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=S)Nc1ccccc1)[C@@H]2NC(=S)Nc1ccccc1
InChIInChI=1S/C24H30N4S2/c1-23(2)18-14-15-24(23,3)20(28-22(30)26-17-12-8-5-9-13-17)19(18)27-21(29)25-16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3,(H2,25,27,29)(H2,26,28,30)/t18-,19-,20-,24-/m1/s1
InChIKeyQGKBSHAUAIEERO-DBYOASNMSA-N
MW438.67 g/mol
LogP5.15
Rot. Bonds4

About 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea

1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 18389898) has the molecular formula C24H30N4S2 and a molecular weight of 438.67 g/mol. Its IUPAC name is 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID18389898
Molecular FormulaC24H30N4S2
Molecular Weight438.67 g/mol
Exact Mass438.19
IUPAC Name1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=S)Nc1ccccc1)[C@@H]2NC(=S)Nc1ccccc1
InChIInChI=1S/C24H30N4S2/c1-23(2)18-14-15-24(23,3)20(28-22(30)26-17-12-8-5-9-13-17)19(18)27-21(29)25-16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3,(H2,25,27,29)(H2,26,28,30)/t18-,19-,20-,24-/m1/s1
InChIKeyQGKBSHAUAIEERO-DBYOASNMSA-N
XLogP5.15
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 18389898) is 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea is CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=S)Nc1ccccc1)[C@@H]2NC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is QGKBSHAUAIEERO-DBYOASNMSA-N. The full InChI is InChI=1S/C24H30N4S2/c1-23(2)18-14-15-24(23,3)20(28-22(30)26-17-12-8-5-9-13-17)19(18)27-21(29)25-16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3,(H2,25,27,29)(H2,26,28,30)/t18-,19-,20-,24-/m1/s1.
What are the key properties of 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 438.67 g/mol, XLogP of 5.15, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(1S,2S,3R,4S)-1,7,7-trimethyl-3-(phenylcarbamothioylamino)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 18389898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).