aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone

C22H30N4OS — CID 157370072

IUPACaminothiourea;1-(9-heptylcarbazol-3-yl)ethanone
SMILESCCCCCCCn1c2ccccc2c2cc(C(C)=O)ccc21.NNC(N)=S
InChIInChI=1S/C21H25NO.CH5N3S/c1-3-4-5-6-9-14-22-20-11-8-7-10-18(20)19-15-17(16(2)23)12-13-21(19)22;2-1(5)4-3/h7-8,10-13,15H,3-6,9,14H2,1-2H3;3H2,(H3,2,4,5)
InChIKeyBJQQTJIPPOHMJC-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.66
Rot. Bonds7

About aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone

aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone (PubChem CID 157370072) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone.

Molecular Properties

Compound Nameaminothiourea;1-(9-heptylcarbazol-3-yl)ethanone
PubChem CID157370072
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Nameaminothiourea;1-(9-heptylcarbazol-3-yl)ethanone
SMILESCCCCCCCn1c2ccccc2c2cc(C(C)=O)ccc21.NNC(N)=S
InChIInChI=1S/C21H25NO.CH5N3S/c1-3-4-5-6-9-14-22-20-11-8-7-10-18(20)19-15-17(16(2)23)12-13-21(19)22;2-1(5)4-3/h7-8,10-13,15H,3-6,9,14H2,1-2H3;3H2,(H3,2,4,5)
InChIKeyBJQQTJIPPOHMJC-UHFFFAOYSA-N
XLogP4.66
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1'-(9-(2-((1-Methylethyl)amino)ethyl)-9H-carbazole-3,6-diyl)bis(ethanone)
CID 44519124
9-ethyl-9H-carbazole-3-carbaldehyde
CID 82055
EG-018
CID 118796466
9-Methyl-9H-carbazole-3-carbaldehyde
CID 610666
3-((Acetyl-Methyl-Amino)-Methyl)-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
CID 447018
Cblc137
CID 44519123
3,6-Diacetyl-9-ethylcarbazole
CID 622083
3((Dimethylamino)methyl)-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one
CID 2818489
N'-[(9-ethyl-9H-carbazol-3-yl)methylene]-2-methylbenzohydrazide
CID 6868987
(1-Benzyl-2-methyl-5-phenyl-1H-indol-3-yl)-acetic acid hydrazide
CID 10642850
N-Ethyl-1-[(4-fluorophenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 20940223
(9-pentyl-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 46871949

Frequently Asked Questions

What is the IUPAC name of aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone?
The IUPAC name of aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone (CID 157370072) is aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone.
What is the SMILES notation for aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone?
The canonical SMILES for aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone is CCCCCCCn1c2ccccc2c2cc(C(C)=O)ccc21.NNC(N)=S.
What is the InChIKey of aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone?
The InChIKey is BJQQTJIPPOHMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.CH5N3S/c1-3-4-5-6-9-14-22-20-11-8-7-10-18(20)19-15-17(16(2)23)12-13-21(19)22;2-1(5)4-3/h7-8,10-13,15H,3-6,9,14H2,1-2H3;3H2,(H3,2,4,5).
What are the key properties of aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone?
aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone has a molecular weight of 398.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;1-(9-heptylcarbazol-3-yl)ethanone is sourced from PubChem (CID 157370072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).