1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea

C16H28N6O2S2 — CID 19860390

IUPAC1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NS(=O)(=O)c1cnc(N)nc1NC1CCCCCCC1
InChIInChI=1S/C16H28N6O2S2/c1-11(2)19-16(25)22-26(23,24)13-10-18-15(17)21-14(13)20-12-8-6-4-3-5-7-9-12/h10-12H,3-9H2,1-2H3,(H2,19,22,25)(H3,17,18,20,21)
InChIKeyDGJIUGNFRRILOT-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.14
Rot. Bonds5

About 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea

1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea (PubChem CID 19860390) has the molecular formula C16H28N6O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea
PubChem CID19860390
Molecular FormulaC16H28N6O2S2
Molecular Weight400.57 g/mol
Exact Mass400.17
IUPAC Name1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NS(=O)(=O)c1cnc(N)nc1NC1CCCCCCC1
InChIInChI=1S/C16H28N6O2S2/c1-11(2)19-16(25)22-26(23,24)13-10-18-15(17)21-14(13)20-12-8-6-4-3-5-7-9-12/h10-12H,3-9H2,1-2H3,(H2,19,22,25)(H3,17,18,20,21)
InChIKeyDGJIUGNFRRILOT-UHFFFAOYSA-N
XLogP2.14
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea?
The IUPAC name of 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea (CID 19860390) is 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea is CC(C)NC(=S)NS(=O)(=O)c1cnc(N)nc1NC1CCCCCCC1.
What is the InChIKey of 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea?
The InChIKey is DGJIUGNFRRILOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2S2/c1-11(2)19-16(25)22-26(23,24)13-10-18-15(17)21-14(13)20-12-8-6-4-3-5-7-9-12/h10-12H,3-9H2,1-2H3,(H2,19,22,25)(H3,17,18,20,21).
What are the key properties of 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea?
1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea has a molecular weight of 400.57 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(cyclooctylamino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylthiourea is sourced from PubChem (CID 19860390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).