[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane

C32H48N4OS — CID 144509558

IUPAC[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane
SMILESCCC.CC[C@@H](C)C1CCCC1.[H]/N=C(Sc1ccccc1Oc1ccccc1)\C(C(/C)=N\C(=C)N)=C(\C)N
InChIInChI=1S/C20H22N4OS.C9H18.C3H8/c1-13(21)19(14(2)24-15(3)22)20(23)26-18-12-8-7-11-17(18)25-16-9-5-4-6-10-16;1-3-8(2)9-6-4-5-7-9;1-3-2/h4-12,23H,3,21-22H2,1-2H3;8-9H,3-7H2,1-2H3;3H2,1-2H3/b19-13-,23-20+,24-14-;;/t;8-;/m.1./s1
InChIKeyJFWTZAYGPZWQDY-UKUJFCQYSA-N
MW536.83 g/mol
LogP9.31
Rot. Bonds8

About [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane

[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane (PubChem CID 144509558) has the molecular formula C32H48N4OS and a molecular weight of 536.83 g/mol. Its IUPAC name is [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane.

Molecular Properties

Compound Name[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane
PubChem CID144509558
Molecular FormulaC32H48N4OS
Molecular Weight536.83 g/mol
Exact Mass536.35
IUPAC Name[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane
SMILESCCC.CC[C@@H](C)C1CCCC1.[H]/N=C(Sc1ccccc1Oc1ccccc1)\C(C(/C)=N\C(=C)N)=C(\C)N
InChIInChI=1S/C20H22N4OS.C9H18.C3H8/c1-13(21)19(14(2)24-15(3)22)20(23)26-18-12-8-7-11-17(18)25-16-9-5-4-6-10-16;1-3-8(2)9-6-4-5-7-9;1-3-2/h4-12,23H,3,21-22H2,1-2H3;8-9H,3-7H2,1-2H3;3H2,1-2H3/b19-13-,23-20+,24-14-;;/t;8-;/m.1./s1
InChIKeyJFWTZAYGPZWQDY-UKUJFCQYSA-N
XLogP9.31
TPSA97.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane?
The IUPAC name of [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane (CID 144509558) is [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane.
What is the SMILES notation for [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane?
The canonical SMILES for [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane is CCC.CC[C@@H](C)C1CCCC1.[H]/N=C(Sc1ccccc1Oc1ccccc1)\C(C(/C)=N\C(=C)N)=C(\C)N.
What is the InChIKey of [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane?
The InChIKey is JFWTZAYGPZWQDY-UKUJFCQYSA-N. The full InChI is InChI=1S/C20H22N4OS.C9H18.C3H8/c1-13(21)19(14(2)24-15(3)22)20(23)26-18-12-8-7-11-17(18)25-16-9-5-4-6-10-16;1-3-8(2)9-6-4-5-7-9;1-3-2/h4-12,23H,3,21-22H2,1-2H3;8-9H,3-7H2,1-2H3;3H2,1-2H3/b19-13-,23-20+,24-14-;;/t;8-;/m.1./s1.
What are the key properties of [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane?
[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane has a molecular weight of 536.83 g/mol, XLogP of 9.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane is sourced from PubChem (CID 144509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).