1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea

C15H16BrClN4S2 — CID 2803558

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea
SMILESS=C(NNC(=S)NC1CC2C=CC1C2)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H16BrClN4S2/c16-11-4-3-10(7-12(11)17)18-14(22)20-21-15(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13H,5-6H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyGAQHIVHFFHJUMD-UHFFFAOYSA-N
MW431.81 g/mol
LogP3.73
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea (PubChem CID 2803558) has the molecular formula C15H16BrClN4S2 and a molecular weight of 431.81 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea
PubChem CID2803558
Molecular FormulaC15H16BrClN4S2
Molecular Weight431.81 g/mol
Exact Mass429.97
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea
SMILESS=C(NNC(=S)NC1CC2C=CC1C2)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H16BrClN4S2/c16-11-4-3-10(7-12(11)17)18-14(22)20-21-15(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13H,5-6H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyGAQHIVHFFHJUMD-UHFFFAOYSA-N
XLogP3.73
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
CID 51378148
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2809373
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 2823961
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461
1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 100754869
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 99936010
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 11859389

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea (CID 2803558) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea is S=C(NNC(=S)NC1CC2C=CC1C2)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea?
The InChIKey is GAQHIVHFFHJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4S2/c16-11-4-3-10(7-12(11)17)18-14(22)20-21-15(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13H,5-6H2,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea has a molecular weight of 431.81 g/mol, XLogP of 3.73, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 2803558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).