N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide

C22H28N6OS — CID 22778161

IUPACN-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(N(CC)CC)cc3C)nc2cc1C
InChIInChI=1S/C22H28N6OS/c1-6-21(29)24-22(30)23-17-13-19-18(12-14(17)4)25-28(26-19)20-10-9-16(11-15(20)5)27(7-2)8-3/h9-13H,6-8H2,1-5H3,(H2,23,24,29,30)
InChIKeyLOMBOMGSQCCPKS-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.11
Rot. Bonds6

About N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide

N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide (PubChem CID 22778161) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
PubChem CID22778161
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cc2nn(-c3ccc(N(CC)CC)cc3C)nc2cc1C
InChIInChI=1S/C22H28N6OS/c1-6-21(29)24-22(30)23-17-13-19-18(12-14(17)4)25-28(26-19)20-10-9-16(11-15(20)5)27(7-2)8-3/h9-13H,6-8H2,1-5H3,(H2,23,24,29,30)
InChIKeyLOMBOMGSQCCPKS-UHFFFAOYSA-N
XLogP4.11
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 17316815
(E)-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17316872
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17117403
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide?
The IUPAC name of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide (CID 22778161) is N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide?
The canonical SMILES for N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1cc2nn(-c3ccc(N(CC)CC)cc3C)nc2cc1C.
What is the InChIKey of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide?
The InChIKey is LOMBOMGSQCCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-6-21(29)24-22(30)23-17-13-19-18(12-14(17)4)25-28(26-19)20-10-9-16(11-15(20)5)27(7-2)8-3/h9-13H,6-8H2,1-5H3,(H2,23,24,29,30).
What are the key properties of N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide?
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide is sourced from PubChem (CID 22778161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).