3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide

C23H27N3S — CID 142540596

IUPAC3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CNCC2=CCCC=C2)cc(CNCc2ccccc2)c1
InChIInChI=1S/C23H27N3S/c24-23(27)22-12-20(16-25-14-18-7-3-1-4-8-18)11-21(13-22)17-26-15-19-9-5-2-6-10-19/h1,3-5,7-13,25-26H,2,6,14-17H2,(H2,24,27)
InChIKeyDZOYXNOFHUBQEG-UHFFFAOYSA-N
MW377.56 g/mol
LogP3.98
Rot. Bonds9

About 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide

3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide (PubChem CID 142540596) has the molecular formula C23H27N3S and a molecular weight of 377.56 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide
PubChem CID142540596
Molecular FormulaC23H27N3S
Molecular Weight377.56 g/mol
Exact Mass377.19
IUPAC Name3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CNCC2=CCCC=C2)cc(CNCc2ccccc2)c1
InChIInChI=1S/C23H27N3S/c24-23(27)22-12-20(16-25-14-18-7-3-1-4-8-18)11-21(13-22)17-26-15-19-9-5-2-6-10-19/h1,3-5,7-13,25-26H,2,6,14-17H2,(H2,24,27)
InChIKeyDZOYXNOFHUBQEG-UHFFFAOYSA-N
XLogP3.98
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-cyclohexa-1,5-dien-1-ylmethanesulfonamide
CID 143113229
cyclohexa-1,5-dien-1-ylmethylbenzene;ethane
CID 143782404
2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea
CID 134396545
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
(1R)-N-benzyl-1-cyclohexa-1,5-dien-1-ylethanamine
CID 142348400
N-benzyl-1-(cyclobuten-1-yl)methanamine
CID 57315844
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid
CID 145055539
6-(benzylamino)pyridazine-4-carbothioamide
CID 130913254
2-(benzylamino)pyridine-4-carbothioamide
CID 24710183

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide (CID 142540596) is 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide is NC(=S)c1cc(CNCC2=CCCC=C2)cc(CNCc2ccccc2)c1.
What is the InChIKey of 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide?
The InChIKey is DZOYXNOFHUBQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3S/c24-23(27)22-12-20(16-25-14-18-7-3-1-4-8-18)11-21(13-22)17-26-15-19-9-5-2-6-10-19/h1,3-5,7-13,25-26H,2,6,14-17H2,(H2,24,27).
What are the key properties of 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide?
3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide has a molecular weight of 377.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-5-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]benzenecarbothioamide is sourced from PubChem (CID 142540596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).