N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline

C19H26N4S — CID 145136895

IUPACN-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline
SMILESCCCC/C(N)=C/N(N)c1cccc(SNc2ccccc2C)c1
InChIInChI=1S/C19H26N4S/c1-3-4-9-16(20)14-23(21)17-10-7-11-18(13-17)24-22-19-12-6-5-8-15(19)2/h5-8,10-14,22H,3-4,9,20-21H2,1-2H3/b16-14-
InChIKeyPGRFSSBUTAHBSV-PEZBUJJGSA-N
MW342.51 g/mol
LogP4.78
Rot. Bonds8

About N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline

N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline (PubChem CID 145136895) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline.

Molecular Properties

Compound NameN-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline
PubChem CID145136895
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC NameN-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline
SMILESCCCC/C(N)=C/N(N)c1cccc(SNc2ccccc2C)c1
InChIInChI=1S/C19H26N4S/c1-3-4-9-16(20)14-23(21)17-10-7-11-18(13-17)24-22-19-12-6-5-8-15(19)2/h5-8,10-14,22H,3-4,9,20-21H2,1-2H3/b16-14-
InChIKeyPGRFSSBUTAHBSV-PEZBUJJGSA-N
XLogP4.78
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline?
The IUPAC name of N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline (CID 145136895) is N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline.
What is the SMILES notation for N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline?
The canonical SMILES for N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline is CCCC/C(N)=C/N(N)c1cccc(SNc2ccccc2C)c1.
What is the InChIKey of N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline?
The InChIKey is PGRFSSBUTAHBSV-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H26N4S/c1-3-4-9-16(20)14-23(21)17-10-7-11-18(13-17)24-22-19-12-6-5-8-15(19)2/h5-8,10-14,22H,3-4,9,20-21H2,1-2H3/b16-14-.
What are the key properties of N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline?
N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline has a molecular weight of 342.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino-[(Z)-2-aminohex-1-enyl]amino]phenyl]sulfanyl-2-methylaniline is sourced from PubChem (CID 145136895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).