1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea

C10H13BrN2OS — CID 59050729

IUPAC1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1cccc(Br)c1
InChIInChI=1S/C10H13BrN2OS/c11-9-3-1-2-8(6-9)7-13-10(15)12-4-5-14/h1-3,6,14H,4-5,7H2,(H2,12,13,15)
InChIKeyZWDGOTSFCPCYKU-UHFFFAOYSA-N
MW289.20 g/mol
LogP1.41
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea

1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 59050729) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID59050729
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1cccc(Br)c1
InChIInChI=1S/C10H13BrN2OS/c11-9-3-1-2-8(6-9)7-13-10(15)12-4-5-14/h1-3,6,14H,4-5,7H2,(H2,12,13,15)
InChIKeyZWDGOTSFCPCYKU-UHFFFAOYSA-N
XLogP1.41
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
CID 143711029
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
4-[(3-bromophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 43742098
N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
2-(3-bromophenyl)ethanol
CID 2734090
1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 18208247

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea (CID 59050729) is 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is ZWDGOTSFCPCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c11-9-3-1-2-8(6-9)7-13-10(15)12-4-5-14/h1-3,6,14H,4-5,7H2,(H2,12,13,15).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 289.20 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 59050729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).