(Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal

C13H10Cl2N4OS — CID 143513355

IUPAC(Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
SMILESN/C(=C\C=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c(N)nc1=S
InChIInChI=1S/C13H10Cl2N4OS/c14-7-2-1-6(5-8(7)15)11-10(9(16)3-4-20)12(21)19-13(17)18-11/h1-5H,16H2,(H3,17,18,19,21)/b9-3-
InChIKeyPWDARFHMWAFGDC-OQFOIZHKSA-N
MW341.22 g/mol
LogP3.19
Rot. Bonds3

About (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal

(Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal (PubChem CID 143513355) has the molecular formula C13H10Cl2N4OS and a molecular weight of 341.22 g/mol. Its IUPAC name is (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
PubChem CID143513355
Molecular FormulaC13H10Cl2N4OS
Molecular Weight341.22 g/mol
Exact Mass340.00
IUPAC Name(Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
SMILESN/C(=C\C=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c(N)nc1=S
InChIInChI=1S/C13H10Cl2N4OS/c14-7-2-1-6(5-8(7)15)11-10(9(16)3-4-20)12(21)19-13(17)18-11/h1-5H,16H2,(H3,17,18,19,21)/b9-3-
InChIKeyPWDARFHMWAFGDC-OQFOIZHKSA-N
XLogP3.19
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
The IUPAC name of (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal (CID 143513355) is (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal is N/C(=C\C=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c(N)nc1=S.
What is the InChIKey of (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
The InChIKey is PWDARFHMWAFGDC-OQFOIZHKSA-N. The full InChI is InChI=1S/C13H10Cl2N4OS/c14-7-2-1-6(5-8(7)15)11-10(9(16)3-4-20)12(21)19-13(17)18-11/h1-5H,16H2,(H3,17,18,19,21)/b9-3-.
What are the key properties of (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal?
(Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal has a molecular weight of 341.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[2-amino-6-(3,4-dichlorophenyl)-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 143513355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).