(4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

C31H29N3S — CID 6898809

IUPAC(4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCCN1CC2=C(NC(=S)N[C@H]2c2cccc3ccccc23)/C(=C/c2cccc3ccccc23)C1
InChIInChI=1S/C31H29N3S/c1-2-17-34-19-24(18-23-13-7-11-21-9-3-5-14-25(21)23)29-28(20-34)30(33-31(35)32-29)27-16-8-12-22-10-4-6-15-26(22)27/h3-16,18,30H,2,17,19-20H2,1H3,(H2,32,33,35)/b24-18+/t30-/m0/s1
InChIKeyCCBFBQSLGTZNJH-ZZHMVEQJSA-N
MW475.66 g/mol
LogP6.58
Rot. Bonds4

About (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

(4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 6898809) has the molecular formula C31H29N3S and a molecular weight of 475.66 g/mol. Its IUPAC name is (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID6898809
Molecular FormulaC31H29N3S
Molecular Weight475.66 g/mol
Exact Mass475.21
IUPAC Name(4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCCN1CC2=C(NC(=S)N[C@H]2c2cccc3ccccc23)/C(=C/c2cccc3ccccc23)C1
InChIInChI=1S/C31H29N3S/c1-2-17-34-19-24(18-23-13-7-11-21-9-3-5-14-25(21)23)29-28(20-34)30(33-31(35)32-29)27-16-8-12-22-10-4-6-15-26(22)27/h3-16,18,30H,2,17,19-20H2,1H3,(H2,32,33,35)/b24-18+/t30-/m0/s1
InChIKeyCCBFBQSLGTZNJH-ZZHMVEQJSA-N
XLogP6.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 2304582
(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
CID 6474998
4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6-ethyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 6712682
(4S,8E)-8-benzylidene-6-methyl-4-phenyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 92537793
(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 7255933
(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
CID 71658753
3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
CID 3112975
(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 71475997
(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581645
(3R)-1-methyl-3-naphthalen-1-ylpiperazine-2,5-dione
CID 51893578
(3Z,5E)-3,5-bis(naphthalen-1-ylmethylidene)piperidin-4-one
CID 102319550
(5Z)-1-methyl-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2248707

Frequently Asked Questions

What is the IUPAC name of (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 6898809) is (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CCCN1CC2=C(NC(=S)N[C@H]2c2cccc3ccccc23)/C(=C/c2cccc3ccccc23)C1.
What is the InChIKey of (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is CCBFBQSLGTZNJH-ZZHMVEQJSA-N. The full InChI is InChI=1S/C31H29N3S/c1-2-17-34-19-24(18-23-13-7-11-21-9-3-5-14-25(21)23)29-28(20-34)30(33-31(35)32-29)27-16-8-12-22-10-4-6-15-26(22)27/h3-16,18,30H,2,17,19-20H2,1H3,(H2,32,33,35)/b24-18+/t30-/m0/s1.
What are the key properties of (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 475.66 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 6898809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).