1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea

C12H18BrN3OS — CID 100563839

IUPAC1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C12H18BrN3OS/c1-9(2)17-7-3-6-14-12(18)16-11-5-4-10(13)8-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyVJTTYJCPFJFYJV-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.95
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea (PubChem CID 100563839) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
PubChem CID100563839
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C12H18BrN3OS/c1-9(2)17-7-3-6-14-12(18)16-11-5-4-10(13)8-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyVJTTYJCPFJFYJV-UHFFFAOYSA-N
XLogP2.95
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
CID 3002941
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 56509260
1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559986
1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 2429552
1-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea
CID 3008848
1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
CID 3001142
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 11474357
1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
CID 3001125
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea (CID 100563839) is 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea is CC(C)OCCCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea?
The InChIKey is VJTTYJCPFJFYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-9(2)17-7-3-6-14-12(18)16-11-5-4-10(13)8-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea has a molecular weight of 332.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea is sourced from PubChem (CID 100563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).