3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine

C22H25FN4OS — CID 172616412

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine
SMILESCNSc1ccc(C(N)=O)cc1C#Cc1ccc(F)cc1.[H]/N=C/C(=C\N)CCC
InChIInChI=1S/C16H13FN2OS.C6H12N2/c1-19-21-15-9-6-13(16(18)20)10-12(15)5-2-11-3-7-14(17)8-4-11;1-2-3-6(4-7)5-8/h3-4,6-10,19H,1H3,(H2,18,20);4-5,7H,2-3,8H2,1H3/b;6-5-,7-4+
InChIKeyQYANBIGTCMFULB-UUTYJRQOSA-N
MW412.53 g/mol
LogP3.83
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine

3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine (PubChem CID 172616412) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine
PubChem CID172616412
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine
SMILESCNSc1ccc(C(N)=O)cc1C#Cc1ccc(F)cc1.[H]/N=C/C(=C\N)CCC
InChIInChI=1S/C16H13FN2OS.C6H12N2/c1-19-21-15-9-6-13(16(18)20)10-12(15)5-2-11-3-7-14(17)8-4-11;1-2-3-6(4-7)5-8/h3-4,6-10,19H,1H3,(H2,18,20);4-5,7H,2-3,8H2,1H3/b;6-5-,7-4+
InChIKeyQYANBIGTCMFULB-UUTYJRQOSA-N
XLogP3.83
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine (CID 172616412) is 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine is CNSc1ccc(C(N)=O)cc1C#Cc1ccc(F)cc1.[H]/N=C/C(=C\N)CCC.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine?
The InChIKey is QYANBIGTCMFULB-UUTYJRQOSA-N. The full InChI is InChI=1S/C16H13FN2OS.C6H12N2/c1-19-21-15-9-6-13(16(18)20)10-12(15)5-2-11-3-7-14(17)8-4-11;1-2-3-6(4-7)5-8/h3-4,6-10,19H,1H3,(H2,18,20);4-5,7H,2-3,8H2,1H3/b;6-5-,7-4+.
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine?
3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine has a molecular weight of 412.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide;(Z)-2-methanimidoylpent-1-en-1-amine is sourced from PubChem (CID 172616412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).