1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea

C11H13BrN2S — CID 115596913

IUPAC1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
SMILESS=C(NCc1ccccc1Br)NC1CC1
InChIInChI=1S/C11H13BrN2S/c12-10-4-2-1-3-8(10)7-13-11(15)14-9-5-6-9/h1-4,9H,5-7H2,(H2,13,14,15)
InChIKeyRHCNPTYFMVSQOY-UHFFFAOYSA-N
MW285.21 g/mol
LogP2.58
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea

1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea (PubChem CID 115596913) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
PubChem CID115596913
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
SMILESS=C(NCc1ccccc1Br)NC1CC1
InChIInChI=1S/C11H13BrN2S/c12-10-4-2-1-3-8(10)7-13-11(15)14-9-5-6-9/h1-4,9H,5-7H2,(H2,13,14,15)
InChIKeyRHCNPTYFMVSQOY-UHFFFAOYSA-N
XLogP2.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 116508388
1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115596908
N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
CID 8788464
1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 115596868
1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
CID 3772875
1-cyclopropyl-3-(thiophen-2-ylmethyl)thiourea
CID 2730103
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
N-[(2-bromophenyl)methyl]acetamide
CID 2824953

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea (CID 115596913) is 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea is S=C(NCc1ccccc1Br)NC1CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea?
The InChIKey is RHCNPTYFMVSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c12-10-4-2-1-3-8(10)7-13-11(15)14-9-5-6-9/h1-4,9H,5-7H2,(H2,13,14,15).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea?
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea has a molecular weight of 285.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea is sourced from PubChem (CID 115596913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).