1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea

C20H23ClN2OS — CID 100642276

IUPAC1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCCC1(CC)C[C@H](NC(=S)Nc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H23ClN2OS/c1-3-20(4-2)13-17(16-7-5-6-8-18(16)24-20)23-19(25)22-15-11-9-14(21)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyQIEAUOCQBIUCRQ-KRWDZBQOSA-N
MW374.94 g/mol
LogP5.71
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea

1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea (PubChem CID 100642276) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea
PubChem CID100642276
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea
SMILESCCC1(CC)C[C@H](NC(=S)Nc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H23ClN2OS/c1-3-20(4-2)13-17(16-7-5-6-8-18(16)24-20)23-19(25)22-15-11-9-14(21)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyQIEAUOCQBIUCRQ-KRWDZBQOSA-N
XLogP5.71
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.94
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
CID 100690269
1-(4-chlorophenyl)-3-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 94052781
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide
CID 100760698
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea (CID 100642276) is 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea is CCC1(CC)C[C@H](NC(=S)Nc2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea?
The InChIKey is QIEAUOCQBIUCRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-3-20(4-2)13-17(16-7-5-6-8-18(16)24-20)23-19(25)22-15-11-9-14(21)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H2,22,23,25)/t17-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea?
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea has a molecular weight of 374.94 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea is sourced from PubChem (CID 100642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).