(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

C19H16ClN5O2S — CID 23599069

IUPAC(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESC#CCNC(=S)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)N21
InChIInChI=1S/C19H16ClN5O2S/c1-3-6-22-18(28)23-9-12-7-14(23)16-17(26)25(19(27)24(12)16)13-5-4-11(8-21)15(20)10(13)2/h1,4-5,12,14,16H,6-7,9H2,2H3,(H,22,28)/t12-,14-,16-/m0/s1
InChIKeyPZJIAJQTUZJLTJ-NOLJZWGESA-N
MW413.89 g/mol
LogP1.62
Rot. Bonds2

About (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (PubChem CID 23599069) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.

Molecular Properties

Compound Name(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
PubChem CID23599069
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESC#CCNC(=S)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)N21
InChIInChI=1S/C19H16ClN5O2S/c1-3-6-22-18(28)23-9-12-7-14(23)16-17(26)25(19(27)24(12)16)13-5-4-11(8-21)15(20)10(13)2/h1,4-5,12,14,16H,6-7,9H2,2H3,(H,22,28)/t12-,14-,16-/m0/s1
InChIKeyPZJIAJQTUZJLTJ-NOLJZWGESA-N
XLogP1.62
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The IUPAC name of (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (CID 23599069) is (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.
What is the SMILES notation for (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The canonical SMILES for (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is C#CCNC(=S)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c(Cl)c3C)C(=O)N21.
What is the InChIKey of (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The InChIKey is PZJIAJQTUZJLTJ-NOLJZWGESA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-3-6-22-18(28)23-9-12-7-14(23)16-17(26)25(19(27)24(12)16)13-5-4-11(8-21)15(20)10(13)2/h1,4-5,12,14,16H,6-7,9H2,2H3,(H,22,28)/t12-,14-,16-/m0/s1.
What are the key properties of (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide has a molecular weight of 413.89 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is sourced from PubChem (CID 23599069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).