(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

C19H17IN2OS — CID 1351885

IUPAC(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1ccc2c(c1)C1=C(CC2)[C@H](c2cccc(I)c2)NC(=S)N1
InChIInChI=1S/C19H17IN2OS/c1-23-14-7-5-11-6-8-15-17(12-3-2-4-13(20)9-12)21-19(24)22-18(15)16(11)10-14/h2-5,7,9-10,17H,6,8H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyGILCXOPHRYLLAJ-KRWDZBQOSA-N
MW448.33 g/mol
LogP4.18
Rot. Bonds2

About (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 1351885) has the molecular formula C19H17IN2OS and a molecular weight of 448.33 g/mol. Its IUPAC name is (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID1351885
Molecular FormulaC19H17IN2OS
Molecular Weight448.33 g/mol
Exact Mass448.01
IUPAC Name(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1ccc2c(c1)C1=C(CC2)[C@H](c2cccc(I)c2)NC(=S)N1
InChIInChI=1S/C19H17IN2OS/c1-23-14-7-5-11-6-8-15-17(12-3-2-4-13(20)9-12)21-19(24)22-18(15)16(11)10-14/h2-5,7,9-10,17H,6,8H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyGILCXOPHRYLLAJ-KRWDZBQOSA-N
XLogP4.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione 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

(4R)-4-(3-iodophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351095
(4R)-4-(3-fluorophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 6936422
(4S)-9-methoxy-4-(4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1130076
(4S)-4-[4-(dimethylamino)phenyl]-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 7045770
(4R)-4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1242778
(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 706520
4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3999302
(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 2721820
(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1308221
(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 713351
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
4-[3-(3-fluorophenyl)-8-methoxy-1,3,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 3422102

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 1351885) is (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is COc1ccc2c(c1)C1=C(CC2)[C@H](c2cccc(I)c2)NC(=S)N1.
What is the InChIKey of (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is GILCXOPHRYLLAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17IN2OS/c1-23-14-7-5-11-6-8-15-17(12-3-2-4-13(20)9-12)21-19(24)22-18(15)16(11)10-14/h2-5,7,9-10,17H,6,8H2,1H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 448.33 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 1351885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).