1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

C22H26Cl2N6S — CID 44820546

IUPAC1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C22H26Cl2N6S/c23-19-8-7-17(13-20(19)24)15-30(21-6-1-2-9-26-21)12-4-11-28-22(31)27-10-3-5-18-14-25-16-29-18/h1-2,6-9,13-14,16H,3-5,10-12,15H2,(H,25,29)(H2,27,28,31)
InChIKeyZKFFYFQIUVCSBM-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.61
Rot. Bonds11

About 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (PubChem CID 44820546) has the molecular formula C22H26Cl2N6S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
PubChem CID44820546
Molecular FormulaC22H26Cl2N6S
Molecular Weight477.47 g/mol
Exact Mass476.13
IUPAC Name1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C22H26Cl2N6S/c23-19-8-7-17(13-20(19)24)15-30(21-6-1-2-9-26-21)12-4-11-28-22(31)27-10-3-5-18-14-25-16-29-18/h1-2,6-9,13-14,16H,3-5,10-12,15H2,(H,25,29)(H2,27,28,31)
InChIKeyZKFFYFQIUVCSBM-UHFFFAOYSA-N
XLogP4.61
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 447872
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CID 9893924
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CID 447873
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CID 5311371
CID 5311371
CID 14660352
CID 14660352
CID 118656319
CID 118656319
CID 54670731
CID 54670731
CID 59772541
CID 59772541
CID 9974306
CID 9974306
CID 14827778
CID 14827778
CID 19689569
CID 19689569
CID 2763791
CID 2763791

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The IUPAC name of 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (CID 44820546) is 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The canonical SMILES for 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1.
What is the InChIKey of 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The InChIKey is ZKFFYFQIUVCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6S/c23-19-8-7-17(13-20(19)24)15-30(21-6-1-2-9-26-21)12-4-11-28-22(31)27-10-3-5-18-14-25-16-29-18/h1-2,6-9,13-14,16H,3-5,10-12,15H2,(H,25,29)(H2,27,28,31).
What are the key properties of 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea has a molecular weight of 477.47 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dichlorophenyl)methyl-pyridin-2-ylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is sourced from PubChem (CID 44820546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).