1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea

C10H10BrClN2S — CID 19687650

IUPAC1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H10BrClN2S/c1-2-5-13-10(15)14-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H2,13,14,15)
InChIKeyGZXUUSHYFMNLOE-UHFFFAOYSA-N
MW305.63 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea

1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea (PubChem CID 19687650) has the molecular formula C10H10BrClN2S and a molecular weight of 305.63 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
PubChem CID19687650
Molecular FormulaC10H10BrClN2S
Molecular Weight305.63 g/mol
Exact Mass303.94
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H10BrClN2S/c1-2-5-13-10(15)14-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H2,13,14,15)
InChIKeyGZXUUSHYFMNLOE-UHFFFAOYSA-N
XLogP3.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.63
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea (CID 19687650) is 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea?
The InChIKey is GZXUUSHYFMNLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2S/c1-2-5-13-10(15)14-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H2,13,14,15).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea?
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea has a molecular weight of 305.63 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 19687650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).