1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea

C7H11N5S — CID 45116356

IUPAC1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1ncccc1N
InChIInChI=1S/C7H11N5S/c1-9-7(13)12-11-6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,10,11)(H2,9,12,13)
InChIKeyYHWQBUNWVKHNPN-UHFFFAOYSA-N
MW197.27 g/mol
LogP0.08
Rot. Bonds2

About 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea

1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea (PubChem CID 45116356) has the molecular formula C7H11N5S and a molecular weight of 197.27 g/mol. Its IUPAC name is 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea
PubChem CID45116356
Molecular FormulaC7H11N5S
Molecular Weight197.27 g/mol
Exact Mass197.07
IUPAC Name1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1ncccc1N
InChIInChI=1S/C7H11N5S/c1-9-7(13)12-11-6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,10,11)(H2,9,12,13)
InChIKeyYHWQBUNWVKHNPN-UHFFFAOYSA-N
XLogP0.08
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 9956
CID 9956
CID 20314
CID 20314
CID 2766576
CID 2766576
CID 78645
CID 78645
CID 3038252
CID 3038252
CID 729246
CID 729246
CID 4031931
CID 4031931
CID 12343669
CID 12343669
CID 144344203
CID 144344203
CID 661574
CID 661574
CID 3042814
CID 3042814
CID 5743468
CID 5743468

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea (CID 45116356) is 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea is CNC(=S)NNc1ncccc1N.
What is the InChIKey of 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea?
The InChIKey is YHWQBUNWVKHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5S/c1-9-7(13)12-11-6-5(8)3-2-4-10-6/h2-4H,8H2,1H3,(H,10,11)(H2,9,12,13).
What are the key properties of 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea?
1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea has a molecular weight of 197.27 g/mol, XLogP of 0.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea is sourced from PubChem (CID 45116356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).