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

C23H29BrN6S — CID 10720221

IUPAC1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIInChI=1S/C23H29BrN6S/c24-21-9-7-20(8-10-21)18-30(22-6-1-2-11-26-22)16-4-3-12-27-23(31)28-13-5-15-29-17-14-25-19-29/h1-2,6-11,14,17,19H,3-5,12-13,15-16,18H2,(H2,27,28,31)
InChIKeyWRTYQXXLXRUQCR-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.38
Rot. Bonds12

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

1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 10720221) has the molecular formula C23H29BrN6S and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID10720221
Molecular FormulaC23H29BrN6S
Molecular Weight501.50 g/mol
Exact Mass500.14
IUPAC Name1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1
InChIInChI=1S/C23H29BrN6S/c24-21-9-7-20(8-10-21)18-30(22-6-1-2-11-26-22)16-4-3-12-27-23(31)28-13-5-15-29-17-14-25-19-29/h1-2,6-11,14,17,19H,3-5,12-13,15-16,18H2,(H2,27,28,31)
InChIKeyWRTYQXXLXRUQCR-UHFFFAOYSA-N
XLogP4.38
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.38
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-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 10720221) is 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCCN(Cc1ccc(Br)cc1)c1ccccn1)NCCCn1ccnc1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is WRTYQXXLXRUQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6S/c24-21-9-7-20(8-10-21)18-30(22-6-1-2-11-26-22)16-4-3-12-27-23(31)28-13-5-15-29-17-14-25-19-29/h1-2,6-11,14,17,19H,3-5,12-13,15-16,18H2,(H2,27,28,31).
What are the key properties of 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 501.50 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methyl-pyridin-2-ylamino]butyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 10720221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).