1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea

C23H21Cl2N7S2 — CID 3005049

IUPAC1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
SMILESCC(=NNC(=S)Nc1cccc(Cl)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C23H21Cl2N7S2/c1-14(29-31-22(33)26-18-8-3-6-16(24)12-18)20-10-5-11-21(28-20)15(2)30-32-23(34)27-19-9-4-7-17(25)13-19/h3-13H,1-2H3,(H2,26,31,33)(H2,27,32,34)
InChIKeyVXDVMNCTKRZPIF-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.81
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea

1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea (PubChem CID 3005049) has the molecular formula C23H21Cl2N7S2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
PubChem CID3005049
Molecular FormulaC23H21Cl2N7S2
Molecular Weight530.51 g/mol
Exact Mass529.07
IUPAC Name1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
SMILESCC(=NNC(=S)Nc1cccc(Cl)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C23H21Cl2N7S2/c1-14(29-31-22(33)26-18-8-3-6-16(24)12-18)20-10-5-11-21(28-20)15(2)30-32-23(34)27-19-9-4-7-17(25)13-19/h3-13H,1-2H3,(H2,26,31,33)(H2,27,32,34)
InChIKeyVXDVMNCTKRZPIF-UHFFFAOYSA-N
XLogP5.81
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea (CID 3005049) is 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea is CC(=NNC(=S)Nc1cccc(Cl)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The InChIKey is VXDVMNCTKRZPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7S2/c1-14(29-31-22(33)26-18-8-3-6-16(24)12-18)20-10-5-11-21(28-20)15(2)30-32-23(34)27-19-9-4-7-17(25)13-19/h3-13H,1-2H3,(H2,26,31,33)(H2,27,32,34).
What are the key properties of 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea has a molecular weight of 530.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea is sourced from PubChem (CID 3005049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).