(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide

C19H22N4OS — CID 99812307

IUPAC(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)[C@H]1C[C@]12CCCc1ccccc12
InChIInChI=1S/C19H22N4OS/c24-17(20-11-16-21-22-18(25)23(16)13-7-8-13)15-10-19(15)9-3-5-12-4-1-2-6-14(12)19/h1-2,4,6,13,15H,3,5,7-11H2,(H,20,24)(H,22,25)/t15-,19+/m1/s1
InChIKeyAYCIHESYUKHPHY-BEFAXECRSA-N
MW354.48 g/mol
LogP3.19
Rot. Bonds4

About (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide

(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 99812307) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID99812307
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)[C@H]1C[C@]12CCCc1ccccc12
InChIInChI=1S/C19H22N4OS/c24-17(20-11-16-21-22-18(25)23(16)13-7-8-13)15-10-19(15)9-3-5-12-4-1-2-6-14(12)19/h1-2,4,6,13,15H,3,5,7-11H2,(H,20,24)(H,22,25)/t15-,19+/m1/s1
InChIKeyAYCIHESYUKHPHY-BEFAXECRSA-N
XLogP3.19
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide (CID 99812307) is (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)[C@H]1C[C@]12CCCc1ccccc12.
What is the InChIKey of (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is AYCIHESYUKHPHY-BEFAXECRSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-17(20-11-16-21-22-18(25)23(16)13-7-8-13)15-10-19(15)9-3-5-12-4-1-2-6-14(12)19/h1-2,4,6,13,15H,3,5,7-11H2,(H,20,24)(H,22,25)/t15-,19+/m1/s1.
What are the key properties of (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 99812307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).