4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide

C12H18N4S — CID 112755520

IUPAC4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide
SMILESCc1ncc(C(N)=S)c(NC(C)(C)C2CC2)n1
InChIInChI=1S/C12H18N4S/c1-7-14-6-9(10(13)17)11(15-7)16-12(2,3)8-4-5-8/h6,8H,4-5H2,1-3H3,(H2,13,17)(H,14,15,16)
InChIKeyBXLBNKXEFLODAE-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.02
Rot. Bonds4

About 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide

4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide (PubChem CID 112755520) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide
PubChem CID112755520
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide
SMILESCc1ncc(C(N)=S)c(NC(C)(C)C2CC2)n1
InChIInChI=1S/C12H18N4S/c1-7-14-6-9(10(13)17)11(15-7)16-12(2,3)8-4-5-8/h6,8H,4-5H2,1-3H3,(H2,13,17)(H,14,15,16)
InChIKeyBXLBNKXEFLODAE-UHFFFAOYSA-N
XLogP2.02
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide
CID 112755525
4-[2-(2-methoxyethoxy)ethylamino]-2-methylpyrimidine-5-carbothioamide
CID 112755406
O-ethyl 4-(cyclopropylamino)-2-methylpyrimidine-5-carbothioate
CID 141044014
4-(dimethylamino)-2-methylpyrimidine-5-carbothioamide
CID 130541208
methyl 4-(2-cyclopentylethylamino)-2-methylpyrimidine-5-carboxylate
CID 114214129
4-tert-butyl-2-methylpyrimidine-5-carboxamide
CID 89417187
methyl 4-[(2-hydroxycyclopentyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214491
N-(2-cyclopropylpropan-2-yl)-5,6-dimethyl-1,2,4-triazin-3-amine
CID 104924441
methyl 4-(3-cyclopropylpropylamino)-2-methylpyrimidine-5-carboxylate
CID 114214671
2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide
CID 103461825
tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 71242125
4-(2,2-dimethylpropylamino)-2-methylpyrimidine-5-carboxylic acid
CID 115148776

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide?
The IUPAC name of 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide (CID 112755520) is 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide?
The canonical SMILES for 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide is Cc1ncc(C(N)=S)c(NC(C)(C)C2CC2)n1.
What is the InChIKey of 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide?
The InChIKey is BXLBNKXEFLODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-7-14-6-9(10(13)17)11(15-7)16-12(2,3)8-4-5-8/h6,8H,4-5H2,1-3H3,(H2,13,17)(H,14,15,16).
What are the key properties of 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide?
4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide is sourced from PubChem (CID 112755520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).