1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea

C11H18N4OS — CID 100559986

IUPAC1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea
SMILESCC(C)OCCCNC(=S)Nc1ncccn1
InChIInChI=1S/C11H18N4OS/c1-9(2)16-8-4-7-14-11(17)15-10-12-5-3-6-13-10/h3,5-6,9H,4,7-8H2,1-2H3,(H2,12,13,14,15,17)
InChIKeyLMIILJSXQONWSQ-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.58
Rot. Bonds6

About 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea

1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea (PubChem CID 100559986) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea
PubChem CID100559986
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea
SMILESCC(C)OCCCNC(=S)Nc1ncccn1
InChIInChI=1S/C11H18N4OS/c1-9(2)16-8-4-7-14-11(17)15-10-12-5-3-6-13-10/h3,5-6,9H,4,7-8H2,1-2H3,(H2,12,13,14,15,17)
InChIKeyLMIILJSXQONWSQ-UHFFFAOYSA-N
XLogP1.58
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
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

1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea
CID 94830952
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100563839
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002
3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
CID 114078850
N-(3-propan-2-yloxypropyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 86926030
N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206490
1-amino-3-(2-propan-2-yloxyethyl)thiourea
CID 104762816
N'-(6-methyl-2-pyridinyl)-N-(3-propan-2-yloxypropyl)oxamide
CID 108525224
2-amino-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 114137448

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea (CID 100559986) is 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea is CC(C)OCCCNC(=S)Nc1ncccn1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea?
The InChIKey is LMIILJSXQONWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-9(2)16-8-4-7-14-11(17)15-10-12-5-3-6-13-10/h3,5-6,9H,4,7-8H2,1-2H3,(H2,12,13,14,15,17).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea?
1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea has a molecular weight of 254.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea is sourced from PubChem (CID 100559986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).