1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea

C21H25BrN4S — CID 123364882

IUPAC1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
SMILESCC1C2=C(C=CC1Br)N(C)C1C(=NNC(=S)Nc3ccccc3)CCCC21
InChIInChI=1S/C21H25BrN4S/c1-13-16(22)11-12-18-19(13)15-9-6-10-17(20(15)26(18)2)24-25-21(27)23-14-7-4-3-5-8-14/h3-5,7-8,11-13,15-16,20H,6,9-10H2,1-2H3,(H2,23,25,27)
InChIKeyRAIPUUJPJXAOHL-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.67
Rot. Bonds2

About 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea

1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea (PubChem CID 123364882) has the molecular formula C21H25BrN4S and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
PubChem CID123364882
Molecular FormulaC21H25BrN4S
Molecular Weight445.43 g/mol
Exact Mass444.10
IUPAC Name1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
SMILESCC1C2=C(C=CC1Br)N(C)C1C(=NNC(=S)Nc3ccccc3)CCCC21
InChIInChI=1S/C21H25BrN4S/c1-13-16(22)11-12-18-19(13)15-9-6-10-17(20(15)26(18)2)24-25-21(27)23-14-7-4-3-5-8-14/h3-5,7-8,11-13,15-16,20H,6,9-10H2,1-2H3,(H2,23,25,27)
InChIKeyRAIPUUJPJXAOHL-UHFFFAOYSA-N
XLogP4.67
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea (CID 123364882) is 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea is CC1C2=C(C=CC1Br)N(C)C1C(=NNC(=S)Nc3ccccc3)CCCC21.
What is the InChIKey of 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
The InChIKey is RAIPUUJPJXAOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4S/c1-13-16(22)11-12-18-19(13)15-9-6-10-17(20(15)26(18)2)24-25-21(27)23-14-7-4-3-5-8-14/h3-5,7-8,11-13,15-16,20H,6,9-10H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea?
1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea has a molecular weight of 445.43 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-5,9-dimethyl-3,4,4a,5,6,9a-hexahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 123364882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).