1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea

C18H19BrN2OS2 — CID 4853256

IUPAC1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2OS2/c19-13-3-7-16(8-4-13)24-17-9-5-14(6-10-17)21-18(23)20-12-15-2-1-11-22-15/h3-10,15H,1-2,11-12H2,(H2,20,21,23)
InChIKeyWYWDYDMKNOKHJY-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.07
Rot. Bonds5

About 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4853256) has the molecular formula C18H19BrN2OS2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4853256
Molecular FormulaC18H19BrN2OS2
Molecular Weight423.40 g/mol
Exact Mass422.01
IUPAC Name1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2OS2/c19-13-3-7-16(8-4-13)24-17-9-5-14(6-10-17)21-18(23)20-12-15-2-1-11-22-15/h3-10,15H,1-2,11-12H2,(H2,20,21,23)
InChIKeyWYWDYDMKNOKHJY-UHFFFAOYSA-N
XLogP5.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
2-(4-bromophenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981222
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51392293
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 4853256) is 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is WYWDYDMKNOKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS2/c19-13-3-7-16(8-4-13)24-17-9-5-14(6-10-17)21-18(23)20-12-15-2-1-11-22-15/h3-10,15H,1-2,11-12H2,(H2,20,21,23).
What are the key properties of 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 423.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4853256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).