(E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide

C16H23N5OS — CID 130284896

IUPAC(E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
SMILESN/C=C(C(N)=O)\C(N)=N\c1ccc(SNC2CCCCC2)cc1
InChIInChI=1S/C16H23N5OS/c17-10-14(16(19)22)15(18)20-11-6-8-13(9-7-11)23-21-12-4-2-1-3-5-12/h6-10,12,21H,1-5,17H2,(H2,18,20)(H2,19,22)/b14-10+
InChIKeyREVCIGQBXRUODJ-GXDHUFHOSA-N
MW333.46 g/mol
LogP1.93
Rot. Bonds6

About (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide

(E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide (PubChem CID 130284896) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
PubChem CID130284896
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
SMILESN/C=C(C(N)=O)\C(N)=N\c1ccc(SNC2CCCCC2)cc1
InChIInChI=1S/C16H23N5OS/c17-10-14(16(19)22)15(18)20-11-6-8-13(9-7-11)23-21-12-4-2-1-3-5-12/h6-10,12,21H,1-5,17H2,(H2,18,20)(H2,19,22)/b14-10+
InChIKeyREVCIGQBXRUODJ-GXDHUFHOSA-N
XLogP1.93
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.93
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', '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 (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide (CID 130284896) is (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide is N/C=C(C(N)=O)\C(N)=N\c1ccc(SNC2CCCCC2)cc1.
What is the InChIKey of (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is REVCIGQBXRUODJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H23N5OS/c17-10-14(16(19)22)15(18)20-11-6-8-13(9-7-11)23-21-12-4-2-1-3-5-12/h6-10,12,21H,1-5,17H2,(H2,18,20)(H2,19,22)/b14-10+.
What are the key properties of (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
(E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 333.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N'-[4-(cyclohexylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 130284896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).