1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea

C10H17ClN6S — CID 71444419

IUPAC1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea
SMILESCCCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C10H17ClN6S/c1-4-5-6-12-10(18)16-8-13-7(11)14-9(15-8)17(2)3/h4-6H2,1-3H3,(H2,12,13,14,15,16,18)
InChIKeyMPMUWKNJWAVAPR-UHFFFAOYSA-N
MW288.81 g/mol
LogP1.68
Rot. Bonds5

About 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea

1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea (PubChem CID 71444419) has the molecular formula C10H17ClN6S and a molecular weight of 288.81 g/mol. Its IUPAC name is 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea
PubChem CID71444419
Molecular FormulaC10H17ClN6S
Molecular Weight288.81 g/mol
Exact Mass288.09
IUPAC Name1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea
SMILESCCCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C10H17ClN6S/c1-4-5-6-12-10(18)16-8-13-7(11)14-9(15-8)17(2)3/h4-6H2,1-3H3,(H2,12,13,14,15,16,18)
InChIKeyMPMUWKNJWAVAPR-UHFFFAOYSA-N
XLogP1.68
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.81
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
CID 71444417
6-chloro-4-N-(2-ethoxyethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62865096
ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
CID 64574899
6-chloro-4-N-(4-ethylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62868831
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 4772594
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea
CID 3032476
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
2-N,2-N-dibutyl-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80754638
6-chloro-2-N,2-N-dimethyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3132066
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
1-butyl-3-heptylthiourea
CID 19650868

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea?
The IUPAC name of 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea (CID 71444419) is 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea?
The canonical SMILES for 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea is CCCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea?
The InChIKey is MPMUWKNJWAVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN6S/c1-4-5-6-12-10(18)16-8-13-7(11)14-9(15-8)17(2)3/h4-6H2,1-3H3,(H2,12,13,14,15,16,18).
What are the key properties of 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea?
1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea has a molecular weight of 288.81 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea is sourced from PubChem (CID 71444419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).