1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea

C20H15Cl2N5OS — CID 10138373

IUPAC1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1-c1nc2ccncc2[nH]1
InChIInChI=1S/C20H15Cl2N5OS/c1-28-18-3-2-13(24-20(29)25-14-7-11(21)6-12(22)8-14)9-15(18)19-26-16-4-5-23-10-17(16)27-19/h2-10H,1H3,(H,26,27)(H2,24,25,29)
InChIKeyUERDXFBFFINSMM-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.75
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea

1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea (PubChem CID 10138373) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea
PubChem CID10138373
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1-c1nc2ccncc2[nH]1
InChIInChI=1S/C20H15Cl2N5OS/c1-28-18-3-2-13(24-20(29)25-14-7-11(21)6-12(22)8-14)9-15(18)19-26-16-4-5-23-10-17(16)27-19/h2-10H,1H3,(H,26,27)(H2,24,25,29)
InChIKeyUERDXFBFFINSMM-UHFFFAOYSA-N
XLogP5.75
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea (CID 10138373) is 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea is COc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1-c1nc2ccncc2[nH]1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea?
The InChIKey is UERDXFBFFINSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-28-18-3-2-13(24-20(29)25-14-7-11(21)6-12(22)8-14)9-15(18)19-26-16-4-5-23-10-17(16)27-19/h2-10H,1H3,(H,26,27)(H2,24,25,29).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea?
1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea has a molecular weight of 444.35 g/mol, XLogP of 5.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methoxyphenyl]thiourea is sourced from PubChem (CID 10138373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).