[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea

C24H23N9O2S2 — CID 98512063

IUPAC[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1/C[C@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@@H]2CO[C@H]1O2
InChIInChI=1S/C24H23N9O2S2/c25-22(36)28-27-17-12-19(20-13-34-21(17)35-20)33-24(37)31(26)23(30-33)32-18(15-9-5-2-6-10-15)11-16(29-32)14-7-3-1-4-8-14/h1-11,19-21H,12-13,26H2,(H3,25,28,36)/b27-17-/t19-,20-,21-/m0/s1
InChIKeyPVVAXQAEUKPXFZ-NFLJJHKQSA-N
MW533.64 g/mol
LogP2.52
Rot. Bonds5

About [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea

[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (PubChem CID 98512063) has the molecular formula C24H23N9O2S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
PubChem CID98512063
Molecular FormulaC24H23N9O2S2
Molecular Weight533.64 g/mol
Exact Mass533.14
IUPAC Name[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1/C[C@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@@H]2CO[C@H]1O2
InChIInChI=1S/C24H23N9O2S2/c25-22(36)28-27-17-12-19(20-13-34-21(17)35-20)33-24(37)31(26)23(30-33)32-18(15-9-5-2-6-10-15)11-16(29-32)14-7-3-1-4-8-14/h1-11,19-21H,12-13,26H2,(H3,25,28,36)/b27-17-/t19-,20-,21-/m0/s1
InChIKeyPVVAXQAEUKPXFZ-NFLJJHKQSA-N
XLogP2.52
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea (CID 98512063) is [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is NC(=S)N/N=C1/C[C@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@@H]2CO[C@H]1O2.
What is the InChIKey of [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
The InChIKey is PVVAXQAEUKPXFZ-NFLJJHKQSA-N. The full InChI is InChI=1S/C24H23N9O2S2/c25-22(36)28-27-17-12-19(20-13-34-21(17)35-20)33-24(37)31(26)23(30-33)32-18(15-9-5-2-6-10-15)11-16(29-32)14-7-3-1-4-8-14/h1-11,19-21H,12-13,26H2,(H3,25,28,36)/b27-17-/t19-,20-,21-/m0/s1.
What are the key properties of [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea?
[(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea has a molecular weight of 533.64 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1R,2S,5S)-2-[4-amino-3-(3,5-diphenylpyrazol-1-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea is sourced from PubChem (CID 98512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).