1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea

C20H20ClN3S — CID 5082908

IUPAC1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
SMILESS=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3S/c21-14-4-3-5-15(11-14)23-20(25)22-12-13-8-9-19-17(10-13)16-6-1-2-7-18(16)24-19/h3-5,8-11,24H,1-2,6-7,12H2,(H2,22,23,25)
InChIKeyWPKNDEVTYITWAP-UHFFFAOYSA-N
MW369.92 g/mol
LogP5.19
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea

1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea (PubChem CID 5082908) has the molecular formula C20H20ClN3S and a molecular weight of 369.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
PubChem CID5082908
Molecular FormulaC20H20ClN3S
Molecular Weight369.92 g/mol
Exact Mass369.11
IUPAC Name1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
SMILESS=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3S/c21-14-4-3-5-15(11-14)23-20(25)22-12-13-8-9-19-17(10-13)16-6-1-2-7-18(16)24-19/h3-5,8-11,24H,1-2,6-7,12H2,(H2,22,23,25)
InChIKeyWPKNDEVTYITWAP-UHFFFAOYSA-N
XLogP5.19
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.92
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-diethylphenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
CID 4220236
N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pentanamide
CID 4612444
N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 3297671
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
1-(2-cyanophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
CID 8990549
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 33290510
1-cyclohexyl-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
CID 3341724
1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
CID 13196115
N-(3-acetamidophenyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 27258967
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea (CID 5082908) is 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea is S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea?
The InChIKey is WPKNDEVTYITWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3S/c21-14-4-3-5-15(11-14)23-20(25)22-12-13-8-9-19-17(10-13)16-6-1-2-7-18(16)24-19/h3-5,8-11,24H,1-2,6-7,12H2,(H2,22,23,25).
What are the key properties of 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea?
1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea has a molecular weight of 369.92 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea is sourced from PubChem (CID 5082908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).