1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea

C23H28Cl2N6S — CID 10553122

IUPAC1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1ccnc1
InChIInChI=1S/C23H28Cl2N6S/c24-20-8-7-19(16-21(20)25)17-31(22-6-1-2-9-27-22)14-4-3-10-28-23(32)29-11-5-13-30-15-12-26-18-30/h1-2,6-9,12,15-16,18H,3-5,10-11,13-14,17H2,(H2,28,29,32)
InChIKeyLKDFKUICAVMRIZ-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.93
Rot. Bonds12

About 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea

1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 10553122) has the molecular formula C23H28Cl2N6S and a molecular weight of 491.49 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID10553122
Molecular FormulaC23H28Cl2N6S
Molecular Weight491.49 g/mol
Exact Mass490.15
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1ccnc1
InChIInChI=1S/C23H28Cl2N6S/c24-20-8-7-19(16-21(20)25)17-31(22-6-1-2-9-27-22)14-4-3-10-28-23(32)29-11-5-13-30-15-12-26-18-30/h1-2,6-9,12,15-16,18H,3-5,10-11,13-14,17H2,(H2,28,29,32)
InChIKeyLKDFKUICAVMRIZ-UHFFFAOYSA-N
XLogP4.93
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 10553122) is 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1ccnc1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is LKDFKUICAVMRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N6S/c24-20-8-7-19(16-21(20)25)17-31(22-6-1-2-9-27-22)14-4-3-10-28-23(32)29-11-5-13-30-15-12-26-18-30/h1-2,6-9,12,15-16,18H,3-5,10-11,13-14,17H2,(H2,28,29,32).
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 491.49 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 10553122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).