4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine

C19H40Cl4N14S3 — CID 162104486

IUPAC4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine
SMILESC.C.CN.CN.CNc1nc(Cl)nc(SC)n1.CNc1nc(NC)nc(SC)n1.CS.Clc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C6H11N5S.C5H7ClN4S.C3Cl3N3.2CH5N.CH4S.2CH4/c1-7-4-9-5(8-2)11-6(10-4)12-3;1-7-4-8-3(6)9-5(10-4)11-2;4-1-7-2(5)9-3(6)8-1;3*1-2;;/h1-3H3,(H2,7,8,9,10,11);1-2H3,(H,7,8,9,10);;2*2H2,1H3;2H,1H3;2*1H4
InChIKeyZFHYZNJIDQGYFN-UHFFFAOYSA-N
MW702.64 g/mol
LogP4.77
Rot. Bonds5

About 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine

4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine (PubChem CID 162104486) has the molecular formula C19H40Cl4N14S3 and a molecular weight of 702.64 g/mol. Its IUPAC name is 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

Compound Name4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine
PubChem CID162104486
Molecular FormulaC19H40Cl4N14S3
Molecular Weight702.64 g/mol
Exact Mass700.15
IUPAC Name4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine
SMILESC.C.CN.CN.CNc1nc(Cl)nc(SC)n1.CNc1nc(NC)nc(SC)n1.CS.Clc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C6H11N5S.C5H7ClN4S.C3Cl3N3.2CH5N.CH4S.2CH4/c1-7-4-9-5(8-2)11-6(10-4)12-3;1-7-4-8-3(6)9-5(10-4)11-2;4-1-7-2(5)9-3(6)8-1;3*1-2;;/h1-3H3,(H2,7,8,9,10,11);1-2H3,(H,7,8,9,10);;2*2H2,1H3;2H,1H3;2*1H4
InChIKeyZFHYZNJIDQGYFN-UHFFFAOYSA-N
XLogP4.77
TPSA204.14 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 54.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine?
The IUPAC name of 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine (CID 162104486) is 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine.
What is the SMILES notation for 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine?
The canonical SMILES for 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine is C.C.CN.CN.CNc1nc(Cl)nc(SC)n1.CNc1nc(NC)nc(SC)n1.CS.Clc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine?
The InChIKey is ZFHYZNJIDQGYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S.C5H7ClN4S.C3Cl3N3.2CH5N.CH4S.2CH4/c1-7-4-9-5(8-2)11-6(10-4)12-3;1-7-4-8-3(6)9-5(10-4)11-2;4-1-7-2(5)9-3(6)8-1;3*1-2;;/h1-3H3,(H2,7,8,9,10,11);1-2H3,(H,7,8,9,10);;2*2H2,1H3;2H,1H3;2*1H4.
What are the key properties of 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine?
4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 702.64 g/mol, XLogP of 4.77, 5 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-6-methylsulfanyl-1,3,5-triazin-2-amine;2-N,4-N-dimethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;methanamine;methane;methanethiol;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 162104486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).