N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

C20H21N3O2S2 — CID 44654791

IUPACN,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3.CN(C)C=O
InChIInChI=1S/C17H14N2OS2.C3H7NO/c1-2-9-19-16(20)13-12-8-7-10-5-3-4-6-11(10)14(12)22-15(13)18-17(19)21;1-4(2)3-5/h2-6H,1,7-9H2,(H,18,21);3H,1-2H3
InChIKeyJOCUHNTVCQLSBY-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.78
Rot. Bonds3

About N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (PubChem CID 44654791) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.

Molecular Properties

Compound NameN,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
PubChem CID44654791
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESC=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3.CN(C)C=O
InChIInChI=1S/C17H14N2OS2.C3H7NO/c1-2-9-19-16(20)13-12-8-7-10-5-3-4-6-11(10)14(12)22-15(13)18-17(19)21;1-4(2)3-5/h2-6H,1,7-9H2,(H,18,21);3H,1-2H3
InChIKeyJOCUHNTVCQLSBY-UHFFFAOYSA-N
XLogP3.78
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The IUPAC name of N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (CID 44654791) is N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.
What is the SMILES notation for N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The canonical SMILES for N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3.CN(C)C=O.
What is the InChIKey of N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The InChIKey is JOCUHNTVCQLSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2.C3H7NO/c1-2-9-19-16(20)13-12-8-7-10-5-3-4-6-11(10)14(12)22-15(13)18-17(19)21;1-4(2)3-5/h2-6H,1,7-9H2,(H,18,21);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one has a molecular weight of 399.54 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is sourced from PubChem (CID 44654791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).