1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea

C19H21ClN2S — CID 127072457

IUPAC1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H21ClN2S/c1-13(15-7-6-14-4-2-3-5-16(14)12-15)21-19(23)22-18-10-8-17(20)9-11-18/h6-13H,2-5H2,1H3,(H2,21,22,23)
InChIKeyATOPUNJOUWQDAF-UHFFFAOYSA-N
MW344.91 g/mol
LogP5.27
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea

1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea (PubChem CID 127072457) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
PubChem CID127072457
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H21ClN2S/c1-13(15-7-6-14-4-2-3-5-16(14)12-15)21-19(23)22-18-10-8-17(20)9-11-18/h6-13H,2-5H2,1H3,(H2,21,22,23)
InChIKeyATOPUNJOUWQDAF-UHFFFAOYSA-N
XLogP5.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.91
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 9097432
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868681
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-(4-bromophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108869222
N-(4-tert-butylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511276
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
N-[1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 43096931
N-(4-chloro-2-methylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511218
1-(5-chloro-2-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108875482
N-(5-chloro-2-methoxyphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108502169
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea (CID 127072457) is 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea is CC(NC(=S)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea?
The InChIKey is ATOPUNJOUWQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-13(15-7-6-14-4-2-3-5-16(14)12-15)21-19(23)22-18-10-8-17(20)9-11-18/h6-13H,2-5H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea has a molecular weight of 344.91 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea is sourced from PubChem (CID 127072457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).