3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide

C14H22N4S — CID 142146086

IUPAC3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide
SMILES[H]/N=C(\CC(N)=S)c1ccccc1NCCCN(C)C
InChIInChI=1S/C14H22N4S/c1-18(2)9-5-8-17-13-7-4-3-6-11(13)12(15)10-14(16)19/h3-4,6-7,15,17H,5,8-10H2,1-2H3,(H2,16,19)/b15-12+
InChIKeyHYFVVNHFPUKVSM-NTCAYCPXSA-N
MW278.43 g/mol
LogP2.09
Rot. Bonds8

About 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide

3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide (PubChem CID 142146086) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide
PubChem CID142146086
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide
SMILES[H]/N=C(\CC(N)=S)c1ccccc1NCCCN(C)C
InChIInChI=1S/C14H22N4S/c1-18(2)9-5-8-17-13-7-4-3-6-11(13)12(15)10-14(16)19/h3-4,6-7,15,17H,5,8-10H2,1-2H3,(H2,16,19)/b15-12+
InChIKeyHYFVVNHFPUKVSM-NTCAYCPXSA-N
XLogP2.09
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanamide
CID 142146067
3,4-bis[2-[3-(dimethylamino)propylamino]benzenecarboximidoyl]pyrrole-2,5-dione
CID 142146075
2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
CID 28601359
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
N',N'-dimethyl-N-(2-methylphenyl)propane-1,3-diamine
CID 3021697
3-N-[3-(dimethylamino)propyl]benzene-1,2,3-triamine
CID 86225752
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63694371
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 29033562
2-[3-(ethylamino)propylamino]benzamide
CID 61020118
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide?
The IUPAC name of 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide (CID 142146086) is 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide.
What is the SMILES notation for 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide?
The canonical SMILES for 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide is [H]/N=C(\CC(N)=S)c1ccccc1NCCCN(C)C.
What is the InChIKey of 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide?
The InChIKey is HYFVVNHFPUKVSM-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H22N4S/c1-18(2)9-5-8-17-13-7-4-3-6-11(13)12(15)10-14(16)19/h3-4,6-7,15,17H,5,8-10H2,1-2H3,(H2,16,19)/b15-12+.
What are the key properties of 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide?
3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide has a molecular weight of 278.43 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide is sourced from PubChem (CID 142146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).