N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide

C20H27N5S — CID 143756059

IUPACN-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
SMILESC=C(/C=C(\S)NC(=N/C=C\C)/C(C)=N/C=C(\C)c1cnn(C)c1)C1CC1
InChIInChI=1S/C20H27N5S/c1-6-9-21-20(24-19(26)10-14(2)17-7-8-17)16(4)22-11-15(3)18-12-23-25(5)13-18/h6,9-13,17,26H,2,7-8H2,1,3-5H3,(H,21,24)/b9-6-,15-11+,19-10-,22-16+
InChIKeyMQRIZSLIKGIDHP-SZVOYGQHSA-N
MW369.54 g/mol
LogP4.50
Rot. Bonds7

About N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide

N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide (PubChem CID 143756059) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide.

Molecular Properties

Compound NameN-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
PubChem CID143756059
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC NameN-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
SMILESC=C(/C=C(\S)NC(=N/C=C\C)/C(C)=N/C=C(\C)c1cnn(C)c1)C1CC1
InChIInChI=1S/C20H27N5S/c1-6-9-21-20(24-19(26)10-14(2)17-7-8-17)16(4)22-11-15(3)18-12-23-25(5)13-18/h6,9-13,17,26H,2,7-8H2,1,3-5H3,(H,21,24)/b9-6-,15-11+,19-10-,22-16+
InChIKeyMQRIZSLIKGIDHP-SZVOYGQHSA-N
XLogP4.50
TPSA54.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
The IUPAC name of N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide (CID 143756059) is N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide.
What is the SMILES notation for N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
The canonical SMILES for N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide is C=C(/C=C(\S)NC(=N/C=C\C)/C(C)=N/C=C(\C)c1cnn(C)c1)C1CC1.
What is the InChIKey of N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
The InChIKey is MQRIZSLIKGIDHP-SZVOYGQHSA-N. The full InChI is InChI=1S/C20H27N5S/c1-6-9-21-20(24-19(26)10-14(2)17-7-8-17)16(4)22-11-15(3)18-12-23-25(5)13-18/h6,9-13,17,26H,2,7-8H2,1,3-5H3,(H,21,24)/b9-6-,15-11+,19-10-,22-16+.
What are the key properties of N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide?
N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide has a molecular weight of 369.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide is sourced from PubChem (CID 143756059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).