1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

C23H29BrN6S — CID 44820543

IUPAC1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCc1cnc[nH]1)NCCCN(CCc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C23H29BrN6S/c24-20-9-10-22(28-16-20)30(15-11-19-6-2-1-3-7-19)14-5-13-27-23(31)26-12-4-8-21-17-25-18-29-21/h1-3,6-7,9-10,16-18H,4-5,8,11-15H2,(H,25,29)(H2,26,27,31)
InChIKeyCNQQONWDWOXWLR-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.10
Rot. Bonds12

About 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea

1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (PubChem CID 44820543) has the molecular formula C23H29BrN6S and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
PubChem CID44820543
Molecular FormulaC23H29BrN6S
Molecular Weight501.50 g/mol
Exact Mass500.14
IUPAC Name1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea
SMILESS=C(NCCCc1cnc[nH]1)NCCCN(CCc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C23H29BrN6S/c24-20-9-10-22(28-16-20)30(15-11-19-6-2-1-3-7-19)14-5-13-27-23(31)26-12-4-8-21-17-25-18-29-21/h1-3,6-7,9-10,16-18H,4-5,8,11-15H2,(H,25,29)(H2,26,27,31)
InChIKeyCNQQONWDWOXWLR-UHFFFAOYSA-N
XLogP4.10
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.10
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'}

Analyze 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea with MolForge

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Related Compounds

CID 10421577
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CID 818595
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CID 5328320
CID 5328320
CID 5328367
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CID 9812843
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CID 25025860
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CID 9893924
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CID 2812861
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CID 4107603
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea (CID 44820543) is 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The canonical SMILES for 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is S=C(NCCCc1cnc[nH]1)NCCCN(CCc1ccccc1)c1ccc(Br)cn1.
What is the InChIKey of 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
The InChIKey is CNQQONWDWOXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6S/c24-20-9-10-22(28-16-20)30(15-11-19-6-2-1-3-7-19)14-5-13-27-23(31)26-12-4-8-21-17-25-18-29-21/h1-3,6-7,9-10,16-18H,4-5,8,11-15H2,(H,25,29)(H2,26,27,31).
What are the key properties of 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea?
1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea has a molecular weight of 501.50 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-pyridinyl)-(2-phenylethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea is sourced from PubChem (CID 44820543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).