1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea

C16H20N6O4S2 — CID 88855589

IUPAC1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(N)=S)cc(NCCO)n2)cc1
InChIInChI=1S/C16H20N6O4S2/c1-18-16(24)21-11-4-2-10(3-5-11)14-20-12(9-28(25,26)15(17)27)8-13(22-14)19-6-7-23/h2-5,8,23H,6-7,9H2,1H3,(H2,17,27)(H2,18,21,24)(H,19,20,22)
InChIKeyVISCLFFLZQVHLQ-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.46
Rot. Bonds7

About 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 88855589) has the molecular formula C16H20N6O4S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID88855589
Molecular FormulaC16H20N6O4S2
Molecular Weight424.51 g/mol
Exact Mass424.10
IUPAC Name1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(N)=S)cc(NCCO)n2)cc1
InChIInChI=1S/C16H20N6O4S2/c1-18-16(24)21-11-4-2-10(3-5-11)14-20-12(9-28(25,26)15(17)27)8-13(22-14)19-6-7-23/h2-5,8,23H,6-7,9H2,1H3,(H2,17,27)(H2,18,21,24)(H,19,20,22)
InChIKeyVISCLFFLZQVHLQ-UHFFFAOYSA-N
XLogP0.46
TPSA159.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 70302645
1-ethyl-3-[4-[4-(2-hydroxyethylamino)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-1-methylurea
CID 70304629
1-[4-[4-[2-(benzenesulfonyl)propan-2-yl]-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylthiourea
CID 87287407
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
CID 70306670
1-[4-[4-amino-6-(ethylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 70271620
1-[4-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 70273216
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776
1-[4-[4-amino-6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]-3-methylurea
CID 70305529
2-[(6-hydrazinyl-2-phenylpyrimidin-4-yl)amino]ethanol
CID 112559967
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
CID 70305483
1-[4-[4-amino-6-(cyclopentylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 70305788
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 70306369

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea (CID 88855589) is 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(N)=S)cc(NCCO)n2)cc1.
What is the InChIKey of 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is VISCLFFLZQVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S2/c1-18-16(24)21-11-4-2-10(3-5-11)14-20-12(9-28(25,26)15(17)27)8-13(22-14)19-6-7-23/h2-5,8,23H,6-7,9H2,1H3,(H2,17,27)(H2,18,21,24)(H,19,20,22).
What are the key properties of 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 424.51 g/mol, XLogP of 0.46, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(carbamothioylsulfonylmethyl)-6-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 88855589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).