1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea

C16H15BrN2S2 — CID 9236159

IUPAC1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
SMILESS=C(Nc1cccc(Br)c1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C16H15BrN2S2/c17-11-4-3-5-12(10-11)18-16(20)19-14-8-9-21-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2,(H2,18,19,20)/t14-/m1/s1
InChIKeyQKLJVANKAZIESF-CQSZACIVSA-N
MW379.35 g/mol
LogP4.97
Rot. Bonds2

About 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea

1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea (PubChem CID 9236159) has the molecular formula C16H15BrN2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
PubChem CID9236159
Molecular FormulaC16H15BrN2S2
Molecular Weight379.35 g/mol
Exact Mass377.99
IUPAC Name1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
SMILESS=C(Nc1cccc(Br)c1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C16H15BrN2S2/c17-11-4-3-5-12(10-11)18-16(20)19-14-8-9-21-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2,(H2,18,19,20)/t14-/m1/s1
InChIKeyQKLJVANKAZIESF-CQSZACIVSA-N
XLogP4.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea 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-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 7567425
1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133216340
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7577053
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81292486
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376517
1-(3,4-dihydro-2H-thiochromen-4-ylamino)-2,3-dihydro-1H-inden-5-ol
CID 107682115
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 112839983
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea (CID 9236159) is 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea is S=C(Nc1cccc(Br)c1)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
The InChIKey is QKLJVANKAZIESF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15BrN2S2/c17-11-4-3-5-12(10-11)18-16(20)19-14-8-9-21-15-7-2-1-6-13(14)15/h1-7,10,14H,8-9H2,(H2,18,19,20)/t14-/m1/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea has a molecular weight of 379.35 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea is sourced from PubChem (CID 9236159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).