1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea

C19H21ClN2O2S — CID 44577419

IUPAC1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C19H21ClN2O2S/c1-19(2)11-16(15-9-12(20)7-8-17(15)24-19)22-18(25)21-13-5-4-6-14(10-13)23-3/h4-10,16H,11H2,1-3H3,(H2,21,22,25)
InChIKeyOJCOLKJICCFGPV-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.94
Rot. Bonds3

About 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea

1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea (PubChem CID 44577419) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea
PubChem CID44577419
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C19H21ClN2O2S/c1-19(2)11-16(15-9-12(20)7-8-17(15)24-19)22-18(25)21-13-5-4-6-14(10-13)23-3/h4-10,16H,11H2,1-3H3,(H2,21,22,25)
InChIKeyOJCOLKJICCFGPV-UHFFFAOYSA-N
XLogP4.94
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea (CID 44577419) is 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(Cl)cc32)c1.
What is the InChIKey of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is OJCOLKJICCFGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-19(2)11-16(15-9-12(20)7-8-17(15)24-19)22-18(25)21-13-5-4-6-14(10-13)23-3/h4-10,16H,11H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea?
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 376.91 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 44577419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).