N-(4-bromophenyl)pyrrolidine-1-carbothioamide

C11H13BrN2S — CID 797576

IUPACN-(4-bromophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C11H13BrN2S/c12-9-3-5-10(6-4-9)13-11(15)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,15)
InChIKeyITAMSJMEFRQULZ-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.24
Rot. Bonds1

About N-(4-bromophenyl)pyrrolidine-1-carbothioamide

N-(4-bromophenyl)pyrrolidine-1-carbothioamide (PubChem CID 797576) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is N-(4-bromophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)pyrrolidine-1-carbothioamide
PubChem CID797576
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC NameN-(4-bromophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C11H13BrN2S/c12-9-3-5-10(6-4-9)13-11(15)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,15)
InChIKeyITAMSJMEFRQULZ-UHFFFAOYSA-N
XLogP3.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-1,1-diethylurea
CID 735609
Thiourea, (2-bromophenyl)-
CID 2735618
1-(4-Bromophenyl)-3-phenylthiourea
CID 681388
N-p-Bromophenylthiourea
CID 2735620
N,N-diallyl-N'-phenylthiourea
CID 853783
3-(4-Bromophenyl)-1,1-dimethylthiourea
CID 5376123
1,3-Bis(4-bromophenyl)-2-thiourea
CID 3652630
1-(4-Bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 1906470
1-(2-Bromophenyl)-3-phenylthiourea
CID 671038
N-(3-Bromophenyl)-N'-phenylthiourea
CID 875276
1-(m-Bromophenyl)-2-mercatoimidazole
CID 3034610
(3-Bromophenyl)thiourea
CID 2735619

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)pyrrolidine-1-carbothioamide (CID 797576) is N-(4-bromophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc(Br)cc1)N1CCCC1.
What is the InChIKey of N-(4-bromophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is ITAMSJMEFRQULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c12-9-3-5-10(6-4-9)13-11(15)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,15).
What are the key properties of N-(4-bromophenyl)pyrrolidine-1-carbothioamide?
N-(4-bromophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 285.21 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 797576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).