1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane

C11H18N2OS2 — CID 159797828

IUPAC1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
SMILESCOc1ccc(NC(=S)NC(C)C)cc1.S
InChIInChI=1S/C11H16N2OS.H2S/c1-8(2)12-11(15)13-9-4-6-10(14-3)7-5-9;/h4-8H,1-3H3,(H2,12,13,15);1H2
InChIKeyNJJYXBPERCTYKT-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane

1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane (PubChem CID 159797828) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
PubChem CID159797828
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
SMILESCOc1ccc(NC(=S)NC(C)C)cc1.S
InChIInChI=1S/C11H16N2OS.H2S/c1-8(2)12-11(15)13-9-4-6-10(14-3)7-5-9;/h4-8H,1-3H3,(H2,12,13,15);1H2
InChIKeyNJJYXBPERCTYKT-UHFFFAOYSA-N
XLogP2.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(4-methoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657834
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643883
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane?
The IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane (CID 159797828) is 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane?
The canonical SMILES for 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane is COc1ccc(NC(=S)NC(C)C)cc1.S.
What is the InChIKey of 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane?
The InChIKey is NJJYXBPERCTYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.H2S/c1-8(2)12-11(15)13-9-4-6-10(14-3)7-5-9;/h4-8H,1-3H3,(H2,12,13,15);1H2.
What are the key properties of 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane?
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane has a molecular weight of 258.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane is sourced from PubChem (CID 159797828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).